2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate

C16H12ClN5O3 — CID 167834455

IUPAC2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate
SMILESN#Cc1cccnc1NCCOC(=O)c1cc(Cl)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H12ClN5O3/c17-11-6-10(7-12-13(11)22-16(24)21-12)15(23)25-5-4-20-14-9(8-18)2-1-3-19-14/h1-3,6-7H,4-5H2,(H,19,20)(H2,21,22,24)
InChIKeySREZSIYAMCUOJW-UHFFFAOYSA-N
MW357.76 g/mol
LogP2.05
Rot. Bonds5

About 2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate

2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate (PubChem CID 167834455) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is 2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate
PubChem CID167834455
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate
SMILESN#Cc1cccnc1NCCOC(=O)c1cc(Cl)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H12ClN5O3/c17-11-6-10(7-12-13(11)22-16(24)21-12)15(23)25-5-4-20-14-9(8-18)2-1-3-19-14/h1-3,6-7H,4-5H2,(H,19,20)(H2,21,22,24)
InChIKeySREZSIYAMCUOJW-UHFFFAOYSA-N
XLogP2.05
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate?
The IUPAC name of 2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate (CID 167834455) is 2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate.
What is the SMILES notation for 2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate?
The canonical SMILES for 2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate is N#Cc1cccnc1NCCOC(=O)c1cc(Cl)c2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate?
The InChIKey is SREZSIYAMCUOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c17-11-6-10(7-12-13(11)22-16(24)21-12)15(23)25-5-4-20-14-9(8-18)2-1-3-19-14/h1-3,6-7H,4-5H2,(H,19,20)(H2,21,22,24).
What are the key properties of 2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate?
2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate has a molecular weight of 357.76 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate is sourced from PubChem (CID 167834455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).