2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline

C70H78ClN9O3 — CID 158528899

IUPAC2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline
SMILESC1=CCC(c2ccncc2)CC1.C=Cc1ccncc1.CC(C)c1ccncc1.Clc1cccnc1.O=c1cccc[nH]1.OCCc1ccccn1.OCc1cccnc1.c1ccc(Cc2ccccn2)cc1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C12H11N.C11H13N.C9H11N.C8H11N.C7H9NO.C7H7N.C6H7NO.C5H4ClN.C5H5NO/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-2-6-9-8(4-1)5-3-7-10-9;1-7(2)8-3-5-9-6-4-8;9-6-4-7-3-1-2-5-8-7;1-2-7-3-5-8-6-4-7;8-5-6-2-1-3-7-4-6;6-5-2-1-3-7-4-5;7-5-3-1-2-4-6-5/h1-9H,10H2;1-2,6-10H,3-5H2;3,5,7H,1-2,4,6H2;3-7H,1-2H3;1-3,5,9H,4,6H2;2-6H,1H2;1-4,8H,5H2;1-4H;1-4H,(H,6,7)
InChIKeyHNCVTGLSVVYCNU-UHFFFAOYSA-N
MW1128.91 g/mol
LogP14.77
Rot. Bonds8

About 2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline

2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline (PubChem CID 158528899) has the molecular formula C70H78ClN9O3 and a molecular weight of 1128.91 g/mol. Its IUPAC name is 2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline
PubChem CID158528899
Molecular FormulaC70H78ClN9O3
Molecular Weight1128.91 g/mol
Exact Mass1127.59
IUPAC Name2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline
SMILESC1=CCC(c2ccncc2)CC1.C=Cc1ccncc1.CC(C)c1ccncc1.Clc1cccnc1.O=c1cccc[nH]1.OCCc1ccccn1.OCc1cccnc1.c1ccc(Cc2ccccn2)cc1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C12H11N.C11H13N.C9H11N.C8H11N.C7H9NO.C7H7N.C6H7NO.C5H4ClN.C5H5NO/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-2-6-9-8(4-1)5-3-7-10-9;1-7(2)8-3-5-9-6-4-8;9-6-4-7-3-1-2-5-8-7;1-2-7-3-5-8-6-4-7;8-5-6-2-1-3-7-4-6;6-5-2-1-3-7-4-5;7-5-3-1-2-4-6-5/h1-9H,10H2;1-2,6-10H,3-5H2;3,5,7H,1-2,4,6H2;3-7H,1-2H3;1-3,5,9H,4,6H2;2-6H,1H2;1-4,8H,5H2;1-4H;1-4H,(H,6,7)
InChIKeyHNCVTGLSVVYCNU-UHFFFAOYSA-N
XLogP14.77
TPSA176.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.91
LogP ≤ 514.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline?
The IUPAC name of 2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline (CID 158528899) is 2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline is C1=CCC(c2ccncc2)CC1.C=Cc1ccncc1.CC(C)c1ccncc1.Clc1cccnc1.O=c1cccc[nH]1.OCCc1ccccn1.OCc1cccnc1.c1ccc(Cc2ccccn2)cc1.c1cnc2c(c1)CCCC2.
What is the InChIKey of 2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline?
The InChIKey is HNCVTGLSVVYCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C11H13N.C9H11N.C8H11N.C7H9NO.C7H7N.C6H7NO.C5H4ClN.C5H5NO/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-2-6-9-8(4-1)5-3-7-10-9;1-7(2)8-3-5-9-6-4-8;9-6-4-7-3-1-2-5-8-7;1-2-7-3-5-8-6-4-7;8-5-6-2-1-3-7-4-6;6-5-2-1-3-7-4-5;7-5-3-1-2-4-6-5/h1-9H,10H2;1-2,6-10H,3-5H2;3,5,7H,1-2,4,6H2;3-7H,1-2H3;1-3,5,9H,4,6H2;2-6H,1H2;1-4,8H,5H2;1-4H;1-4H,(H,6,7).
What are the key properties of 2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline?
2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline has a molecular weight of 1128.91 g/mol, XLogP of 14.77, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 158528899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).