methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate

C9H6ClN3O4 — CID 90229450

IUPACmethyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc2[nH]c(Cl)nc12
InChIInChI=1S/C9H6ClN3O4/c1-17-8(14)5-2-4(13(15)16)3-6-7(5)12-9(10)11-6/h2-3H,1H3,(H,11,12)
InChIKeyDXXNVWRNROZAFL-UHFFFAOYSA-N
MW255.62 g/mol
LogP1.91
Rot. Bonds2

About methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate

methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate (PubChem CID 90229450) has the molecular formula C9H6ClN3O4 and a molecular weight of 255.62 g/mol. Its IUPAC name is methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate
PubChem CID90229450
Molecular FormulaC9H6ClN3O4
Molecular Weight255.62 g/mol
Exact Mass255.00
IUPAC Namemethyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc2[nH]c(Cl)nc12
InChIInChI=1S/C9H6ClN3O4/c1-17-8(14)5-2-4(13(15)16)3-6-7(5)12-9(10)11-6/h2-3H,1H3,(H,11,12)
InChIKeyDXXNVWRNROZAFL-UHFFFAOYSA-N
XLogP1.91
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate
CID 90229404
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
CID 28587997
ethyl 6-nitro-1H-benzimidazole-4-carboxylate
CID 121232287
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 6-methyl-4-nitropyridine-2-carboxylate
CID 55277247
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate (CID 90229450) is methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate is COC(=O)c1cc([N+](=O)[O-])cc2[nH]c(Cl)nc12.
What is the InChIKey of methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate?
The InChIKey is DXXNVWRNROZAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O4/c1-17-8(14)5-2-4(13(15)16)3-6-7(5)12-9(10)11-6/h2-3H,1H3,(H,11,12).
What are the key properties of methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate?
methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate has a molecular weight of 255.62 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 90229450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).