1-(3-chlorophenyl)-3-(2-nitroanilino)urea

C13H11ClN4O3 — CID 4082636

IUPAC1-(3-chlorophenyl)-3-(2-nitroanilino)urea
SMILESO=C(NNc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1
InChIInChI=1S/C13H11ClN4O3/c14-9-4-3-5-10(8-9)15-13(19)17-16-11-6-1-2-7-12(11)18(20)21/h1-8,16H,(H2,15,17,19)
InChIKeyVYRRQHPFXXXZJD-UHFFFAOYSA-N
MW306.71 g/mol
LogP3.40
Rot. Bonds4

About 1-(3-chlorophenyl)-3-(2-nitroanilino)urea

1-(3-chlorophenyl)-3-(2-nitroanilino)urea (PubChem CID 4082636) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2-nitroanilino)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2-nitroanilino)urea
PubChem CID4082636
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC Name1-(3-chlorophenyl)-3-(2-nitroanilino)urea
SMILESO=C(NNc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1
InChIInChI=1S/C13H11ClN4O3/c14-9-4-3-5-10(8-9)15-13(19)17-16-11-6-1-2-7-12(11)18(20)21/h1-8,16H,(H2,15,17,19)
InChIKeyVYRRQHPFXXXZJD-UHFFFAOYSA-N
XLogP3.40
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 53.40
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

1-(4-Chloro-2-nitro-phenyl)-3-phenyl-urea
CID 598987
Hydrazinecarboxamide, 2-(4-nitrophenyl)-N-phenyl-
CID 3488029
1-(2-Nitroanilino)-3-phenylurea
CID 3370491
1-(4-Fluorophenyl)-3-(2-nitroanilino)urea
CID 4639127
1-(3,4-Dichlorophenyl)-3-(2-nitroanilino)urea
CID 4652722
1-(2,4-Difluorophenyl)-3-(2-nitroanilino)urea
CID 4799085
N-(3-Chlorophenyl)-2-(2,4-dinitrophenyl)hydrazine-1-carboxamide
CID 3954775
4-(3-Chlorophenyl)-1-(4-nitrophenyl)semicarbazide
CID 3407848
2-(2-Chloro-4-nitrophenyl)-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one
CID 46497820
1-(4-Chloro-2-nitrophenyl)-3-(4-fluorophenyl)urea
CID 307572
n,n'-Bis(3-chlorophenyl)hydrazine-1,2-dicarboxamide
CID 234246
Hydrazinecarboxamide, N-(2-nitrophenyl)-
CID 12271013

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2-nitroanilino)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(2-nitroanilino)urea (CID 4082636) is 1-(3-chlorophenyl)-3-(2-nitroanilino)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2-nitroanilino)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2-nitroanilino)urea is O=C(NNc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2-nitroanilino)urea?
The InChIKey is VYRRQHPFXXXZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3/c14-9-4-3-5-10(8-9)15-13(19)17-16-11-6-1-2-7-12(11)18(20)21/h1-8,16H,(H2,15,17,19).
What are the key properties of 1-(3-chlorophenyl)-3-(2-nitroanilino)urea?
1-(3-chlorophenyl)-3-(2-nitroanilino)urea has a molecular weight of 306.71 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2-nitroanilino)urea is sourced from PubChem (CID 4082636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).