4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile

C15H16ClN3O2 — CID 16733766

IUPAC4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl
InChIInChI=1S/C15H16ClN3O2/c1-8-11(4-3-10(7-17)13(8)16)19-9(2)14-12(20)5-6-18(14)15(19)21/h3-4,9,12,14,20H,5-6H2,1-2H3/t9-,12-,14+/m0/s1
InChIKeyCISLHASSAIGRLX-DUFXMDAXSA-N
MW305.77 g/mol
LogP2.28
Rot. Bonds1

About 4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile

4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 16733766) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
PubChem CID16733766
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl
InChIInChI=1S/C15H16ClN3O2/c1-8-11(4-3-10(7-17)13(8)16)19-9(2)14-12(20)5-6-18(14)15(19)21/h3-4,9,12,14,20H,5-6H2,1-2H3/t9-,12-,14+/m0/s1
InChIKeyCISLHASSAIGRLX-DUFXMDAXSA-N
XLogP2.28
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (CID 16733766) is 4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl.
What is the InChIKey of 4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is CISLHASSAIGRLX-DUFXMDAXSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-8-11(4-3-10(7-17)13(8)16)19-9(2)14-12(20)5-6-18(14)15(19)21/h3-4,9,12,14,20H,5-6H2,1-2H3/t9-,12-,14+/m0/s1.
What are the key properties of 4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 305.77 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 16733766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).