1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone

C18H13ClN2O — CID 159871078

IUPAC1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone
SMILES[C-]#[N+]CC(=O)c1ccnc2c1CC(Cc1ccc(Cl)cc1)=C2
InChIInChI=1S/C18H13ClN2O/c1-20-11-18(22)15-6-7-21-17-10-13(9-16(15)17)8-12-2-4-14(19)5-3-12/h2-7,10H,8-9,11H2
InChIKeyNSISGAUWJMPKQX-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.02
Rot. Bonds4

About 1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone

1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone (PubChem CID 159871078) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is 1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone.

Molecular Properties

Compound Name1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone
PubChem CID159871078
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC Name1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone
SMILES[C-]#[N+]CC(=O)c1ccnc2c1CC(Cc1ccc(Cl)cc1)=C2
InChIInChI=1S/C18H13ClN2O/c1-20-11-18(22)15-6-7-21-17-10-13(9-16(15)17)8-12-2-4-14(19)5-3-12/h2-7,10H,8-9,11H2
InChIKeyNSISGAUWJMPKQX-UHFFFAOYSA-N
XLogP4.02
TPSA34.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone
CID 157444487
2-hydroxy-1-[6-[(4-methoxyphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]ethanone
CID 152841006
methyl 6-[(3-chlorophenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate
CID 157410943
6-[(3-methoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid
CID 146858339
N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide
CID 108814908
2-chloro-N-[(4-chlorophenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 110851489
1-[2-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyethanone
CID 141334810
6-[6-(4-chlorophenoxy)-2-methylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid
CID 149395045
(4-chlorophenyl)-(2-chloro-3-pyridinyl)methanone
CID 15135631
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzoyl chloride
CID 46779756
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107063827
1-[2-[(4-chlorophenyl)methoxy]-5-methylphenyl]-2-methoxyethanone
CID 82051875

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone?
The IUPAC name of 1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone (CID 159871078) is 1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone.
What is the SMILES notation for 1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone?
The canonical SMILES for 1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone is [C-]#[N+]CC(=O)c1ccnc2c1CC(Cc1ccc(Cl)cc1)=C2.
What is the InChIKey of 1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone?
The InChIKey is NSISGAUWJMPKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O/c1-20-11-18(22)15-6-7-21-17-10-13(9-16(15)17)8-12-2-4-14(19)5-3-12/h2-7,10H,8-9,11H2.
What are the key properties of 1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone?
1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone has a molecular weight of 308.77 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone is sourced from PubChem (CID 159871078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).