1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea

C16H15N5O3 — CID 893937

IUPAC1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea
SMILESCc1nc2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3)ccc2n1C
InChIInChI=1S/C16H15N5O3/c1-10-17-14-9-12(6-7-15(14)20(10)2)19-16(22)18-11-4-3-5-13(8-11)21(23)24/h3-9H,1-2H3,(H2,18,19,22)
InChIKeyRFAUIUVZOBBMNQ-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.43
Rot. Bonds3

About 1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea

1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea (PubChem CID 893937) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea
PubChem CID893937
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea
SMILESCc1nc2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3)ccc2n1C
InChIInChI=1S/C16H15N5O3/c1-10-17-14-9-12(6-7-15(14)20(10)2)19-16(22)18-11-4-3-5-13(8-11)21(23)24/h3-9H,1-2H3,(H2,18,19,22)
InChIKeyRFAUIUVZOBBMNQ-UHFFFAOYSA-N
XLogP3.43
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea (CID 893937) is 1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea is Cc1nc2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3)ccc2n1C.
What is the InChIKey of 1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea?
The InChIKey is RFAUIUVZOBBMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-10-17-14-9-12(6-7-15(14)20(10)2)19-16(22)18-11-4-3-5-13(8-11)21(23)24/h3-9H,1-2H3,(H2,18,19,22).
What are the key properties of 1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea?
1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea has a molecular weight of 325.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 893937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).