(4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate

C15H10ClN3O4 — CID 102018475

IUPAC(4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1[N+](=O)[O-])n1cnc2ccccc21
InChIInChI=1S/C15H10ClN3O4/c16-11-6-5-10(14(7-11)19(21)22)8-23-15(20)18-9-17-12-3-1-2-4-13(12)18/h1-7,9H,8H2
InChIKeyRNXSYTGEROKAKQ-UHFFFAOYSA-N
MW331.72 g/mol
LogP3.78
Rot. Bonds3

About (4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate

(4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate (PubChem CID 102018475) has the molecular formula C15H10ClN3O4 and a molecular weight of 331.72 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate
PubChem CID102018475
Molecular FormulaC15H10ClN3O4
Molecular Weight331.72 g/mol
Exact Mass331.04
IUPAC Name(4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1[N+](=O)[O-])n1cnc2ccccc21
InChIInChI=1S/C15H10ClN3O4/c16-11-6-5-10(14(7-11)19(21)22)8-23-15(20)18-9-17-12-3-1-2-4-13(12)18/h1-7,9H,8H2
InChIKeyRNXSYTGEROKAKQ-UHFFFAOYSA-N
XLogP3.78
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
bromomethyl benzimidazole-1-carboxylate
CID 135347541
[2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate
CID 4033022
(4-nitrophenyl) benzimidazole-1-carboxylate
CID 139898863
9H-fluoren-9-ylmethyl benzimidazole-1-carboxylate
CID 175850253
(4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate
CID 53297606
1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
CID 91702744
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
4-[(4-chloro-2-nitrophenyl)methoxy]benzaldehyde
CID 60722601
[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
CID 62100063
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 55035943
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate?
The IUPAC name of (4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate (CID 102018475) is (4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate.
What is the SMILES notation for (4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate?
The canonical SMILES for (4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate is O=C(OCc1ccc(Cl)cc1[N+](=O)[O-])n1cnc2ccccc21.
What is the InChIKey of (4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate?
The InChIKey is RNXSYTGEROKAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O4/c16-11-6-5-10(14(7-11)19(21)22)8-23-15(20)18-9-17-12-3-1-2-4-13(12)18/h1-7,9H,8H2.
What are the key properties of (4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate?
(4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate has a molecular weight of 331.72 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate is sourced from PubChem (CID 102018475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).