trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid

C13H11ClN2O4 — CID 71766495

IUPACtrans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid
SMILESCn1c(=O)[nH]c2cc(C(=O)[C@H]3C[C@@H]3C(=O)O)cc(Cl)c21
InChIInChI=1S/C13H11ClN2O4/c1-16-10-8(14)2-5(3-9(10)15-13(16)20)11(17)6-4-7(6)12(18)19/h2-3,6-7H,4H2,1H3,(H,15,20)(H,18,19)/t6-,7-/m0/s1
InChIKeyCZJXHFWGRHYAMJ-BQBZGAKWSA-N
MW294.69 g/mol
LogP1.42
Rot. Bonds3

About trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 71766495) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID71766495
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Nametrans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid
SMILESCn1c(=O)[nH]c2cc(C(=O)[C@H]3C[C@@H]3C(=O)O)cc(Cl)c21
InChIInChI=1S/C13H11ClN2O4/c1-16-10-8(14)2-5(3-9(10)15-13(16)20)11(17)6-4-7(6)12(18)19/h2-3,6-7H,4H2,1H3,(H,15,20)(H,18,19)/t6-,7-/m0/s1
InChIKeyCZJXHFWGRHYAMJ-BQBZGAKWSA-N
XLogP1.42
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid (CID 71766495) is trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid is Cn1c(=O)[nH]c2cc(C(=O)[C@H]3C[C@@H]3C(=O)O)cc(Cl)c21.
What is the InChIKey of trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is CZJXHFWGRHYAMJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-16-10-8(14)2-5(3-9(10)15-13(16)20)11(17)6-4-7(6)12(18)19/h2-3,6-7H,4H2,1H3,(H,15,20)(H,18,19)/t6-,7-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 294.69 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(7-chloro-1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71766495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).