1-(4-nitroanilino)-3-phenylurea

C13H12N4O3 — CID 3488029

IUPAC1-(4-nitroanilino)-3-phenylurea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C13H12N4O3/c18-13(14-10-4-2-1-3-5-10)16-15-11-6-8-12(9-7-11)17(19)20/h1-9,15H,(H2,14,16,18)
InChIKeyLACJWRZIZABXNR-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.74
Rot. Bonds4

About 1-(4-nitroanilino)-3-phenylurea

1-(4-nitroanilino)-3-phenylurea (PubChem CID 3488029) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-(4-nitroanilino)-3-phenylurea.

Molecular Properties

Compound Name1-(4-nitroanilino)-3-phenylurea
PubChem CID3488029
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name1-(4-nitroanilino)-3-phenylurea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C13H12N4O3/c18-13(14-10-4-2-1-3-5-10)16-15-11-6-8-12(9-7-11)17(19)20/h1-9,15H,(H2,14,16,18)
InChIKeyLACJWRZIZABXNR-UHFFFAOYSA-N
XLogP2.74
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.74
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-nitroanilino)-3-phenylurea?
The IUPAC name of 1-(4-nitroanilino)-3-phenylurea (CID 3488029) is 1-(4-nitroanilino)-3-phenylurea.
What is the SMILES notation for 1-(4-nitroanilino)-3-phenylurea?
The canonical SMILES for 1-(4-nitroanilino)-3-phenylurea is O=C(NNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1.
What is the InChIKey of 1-(4-nitroanilino)-3-phenylurea?
The InChIKey is LACJWRZIZABXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c18-13(14-10-4-2-1-3-5-10)16-15-11-6-8-12(9-7-11)17(19)20/h1-9,15H,(H2,14,16,18).
What are the key properties of 1-(4-nitroanilino)-3-phenylurea?
1-(4-nitroanilino)-3-phenylurea has a molecular weight of 272.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitroanilino)-3-phenylurea is sourced from PubChem (CID 3488029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).