methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate

C14H10ClN3O3 — CID 136502034

IUPACmethyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3c(Cl)cc[nH]c3=O)nc12
InChIInChI=1S/C14H10ClN3O3/c1-21-14(20)7-3-2-4-9-11(7)18-12(17-9)10-8(15)5-6-16-13(10)19/h2-6H,1H3,(H,16,19)(H,17,18)
InChIKeyULJAQAHBPRIKED-UHFFFAOYSA-N
MW303.71 g/mol
LogP2.36
Rot. Bonds2

About methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate

methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate (PubChem CID 136502034) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate
PubChem CID136502034
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Namemethyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3c(Cl)cc[nH]c3=O)nc12
InChIInChI=1S/C14H10ClN3O3/c1-21-14(20)7-3-2-4-9-11(7)18-12(17-9)10-8(15)5-6-16-13(10)19/h2-6H,1H3,(H,16,19)(H,17,18)
InChIKeyULJAQAHBPRIKED-UHFFFAOYSA-N
XLogP2.36
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,4-dichlorophenyl)-1H-benzimidazole-4-carboxylate
CID 115357533
methyl 2-(2-bromo-6-fluorophenyl)-1H-benzimidazole-4-carboxylate
CID 114560144
methyl 2-(2-ethylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357707
methyl 2-(2-methoxy-3-pyridinyl)-1H-benzimidazole-4-carboxylate
CID 115357602
methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
CID 67201064
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate
CID 113293389
methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate
CID 133092673
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
methyl 2-(5-ethylthiophen-2-yl)-1H-benzimidazole-4-carboxylate
CID 115357561
methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357577
methyl 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylate
CID 115357586

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate (CID 136502034) is methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3c(Cl)cc[nH]c3=O)nc12.
What is the InChIKey of methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate?
The InChIKey is ULJAQAHBPRIKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c1-21-14(20)7-3-2-4-9-11(7)18-12(17-9)10-8(15)5-6-16-13(10)19/h2-6H,1H3,(H,16,19)(H,17,18).
What are the key properties of methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate?
methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate has a molecular weight of 303.71 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 136502034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).