1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea

C10H11N5O3 — CID 102320536

IUPAC1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea
SMILESCCNC(=O)Nc1nc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C10H11N5O3/c1-2-11-10(16)14-9-12-6-4-3-5-7(15(17)18)8(6)13-9/h3-5H,2H2,1H3,(H3,11,12,13,14,16)
InChIKeyVUYJCYTYMMHZDI-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.61
Rot. Bonds3

About 1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea

1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea (PubChem CID 102320536) has the molecular formula C10H11N5O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea
PubChem CID102320536
Molecular FormulaC10H11N5O3
Molecular Weight249.23 g/mol
Exact Mass249.09
IUPAC Name1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea
SMILESCCNC(=O)Nc1nc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C10H11N5O3/c1-2-11-10(16)14-9-12-6-4-3-5-7(15(17)18)8(6)13-9/h3-5H,2H2,1H3,(H3,11,12,13,14,16)
InChIKeyVUYJCYTYMMHZDI-UHFFFAOYSA-N
XLogP1.61
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-methyl-4-nitro-1H-benzimidazol-2-amine
CID 45077987
4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine
CID 10727632
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
2-ethylsulfonyl-4-nitro-1H-benzimidazole
CID 76845867
CID 89325071
CID 89325071
4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole
CID 129046933
methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
CID 4915276
1-(4-cyano-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea
CID 21366055
CID 89324885
CID 89324885
4-nitro-2-phenyl-1H-benzimidazole
CID 3495719
2-ethenyl-4-nitro-1H-benzimidazole
CID 11127049
methyl N-(4-ethyl-1H-benzimidazol-2-yl)carbamate
CID 69017528

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea?
The IUPAC name of 1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea (CID 102320536) is 1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea.
What is the SMILES notation for 1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea?
The canonical SMILES for 1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea is CCNC(=O)Nc1nc2c([N+](=O)[O-])cccc2[nH]1.
What is the InChIKey of 1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea?
The InChIKey is VUYJCYTYMMHZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3/c1-2-11-10(16)14-9-12-6-4-3-5-7(15(17)18)8(6)13-9/h3-5H,2H2,1H3,(H3,11,12,13,14,16).
What are the key properties of 1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea?
1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea has a molecular weight of 249.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea is sourced from PubChem (CID 102320536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).