1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea

C14H10ClN5O3 — CID 44531358

IUPAC1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H10ClN5O3/c15-8-1-3-9(4-2-8)16-14(21)19-13-17-11-6-5-10(20(22)23)7-12(11)18-13/h1-7H,(H3,16,17,18,19,21)
InChIKeyXMSQCOYSMAKUNS-UHFFFAOYSA-N
MW331.72 g/mol
LogP3.77
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea

1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea (PubChem CID 44531358) has the molecular formula C14H10ClN5O3 and a molecular weight of 331.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea
PubChem CID44531358
Molecular FormulaC14H10ClN5O3
Molecular Weight331.72 g/mol
Exact Mass331.05
IUPAC Name1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H10ClN5O3/c15-8-1-3-9(4-2-8)16-14(21)19-13-17-11-6-5-10(20(22)23)7-12(11)18-13/h1-7H,(H3,16,17,18,19,21)
InChIKeyXMSQCOYSMAKUNS-UHFFFAOYSA-N
XLogP3.77
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea (CID 44531358) is 1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea is O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea?
The InChIKey is XMSQCOYSMAKUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O3/c15-8-1-3-9(4-2-8)16-14(21)19-13-17-11-6-5-10(20(22)23)7-12(11)18-13/h1-7H,(H3,16,17,18,19,21).
What are the key properties of 1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea?
1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea has a molecular weight of 331.72 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(6-nitro-1H-benzimidazol-2-yl)urea is sourced from PubChem (CID 44531358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).