N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide

C13H11N5O3 — CID 60698274

IUPACN-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C13H11N5O3/c1-17-7-8(18(20)21)6-11(17)12(19)16-13-14-9-4-2-3-5-10(9)15-13/h2-7H,1H3,(H2,14,15,16,19)
InChIKeySRWXPUOZDSIADA-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.06
Rot. Bonds3

About N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 60698274) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID60698274
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC NameN-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C13H11N5O3/c1-17-7-8(18(20)21)6-11(17)12(19)16-13-14-9-4-2-3-5-10(9)15-13/h2-7H,1H3,(H2,14,15,16,19)
InChIKeySRWXPUOZDSIADA-UHFFFAOYSA-N
XLogP2.06
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
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

ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 27649380
N-(6-chloro-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115683304
N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4554300
1-methyl-4-nitro-N-(1H-pyrazol-5-yl)pyrrole-2-carboxamide
CID 61393253
4-amino-N-(1H-benzimidazol-2-yl)-1-ethylpyrrole-2-carboxamide
CID 63563293
N'-(1H-benzimidazol-2-yl)-4-nitrobenzohydrazide
CID 66552728
1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea
CID 118706462
N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide
CID 9467469
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102054
N-(1H-benzimidazol-2-yl)-2-chloro-4-methylbenzamide
CID 106505887
1-methyl-4-nitro-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 36714081

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 60698274) is N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is SRWXPUOZDSIADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-17-7-8(18(20)21)6-11(17)12(19)16-13-14-9-4-2-3-5-10(9)15-13/h2-7H,1H3,(H2,14,15,16,19).
What are the key properties of N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 285.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 60698274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).