2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline

C16H17ClN2O2 — CID 76996056

IUPAC2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline
SMILESCc1cccc2cc(C=C(CC(C)C)[N+](=O)[O-])c(Cl)nc12
InChIInChI=1S/C16H17ClN2O2/c1-10(2)7-14(19(20)21)9-13-8-12-6-4-5-11(3)15(12)18-16(13)17/h4-6,8-10H,7H2,1-3H3
InChIKeyVNSTWZMVJXOESC-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.86
Rot. Bonds4

About 2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline

2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline (PubChem CID 76996056) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline.

Molecular Properties

Compound Name2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline
PubChem CID76996056
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline
SMILESCc1cccc2cc(C=C(CC(C)C)[N+](=O)[O-])c(Cl)nc12
InChIInChI=1S/C16H17ClN2O2/c1-10(2)7-14(19(20)21)9-13-8-12-6-4-5-11(3)15(12)18-16(13)17/h4-6,8-10H,7H2,1-3H3
InChIKeyVNSTWZMVJXOESC-UHFFFAOYSA-N
XLogP4.86
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline?
The IUPAC name of 2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline (CID 76996056) is 2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline.
What is the SMILES notation for 2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline?
The canonical SMILES for 2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline is Cc1cccc2cc(C=C(CC(C)C)[N+](=O)[O-])c(Cl)nc12.
What is the InChIKey of 2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline?
The InChIKey is VNSTWZMVJXOESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10(2)7-14(19(20)21)9-13-8-12-6-4-5-11(3)15(12)18-16(13)17/h4-6,8-10H,7H2,1-3H3.
What are the key properties of 2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline?
2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline has a molecular weight of 304.78 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline is sourced from PubChem (CID 76996056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).