1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea

C15H13BrN4O4 — CID 137151863

IUPAC1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea
SMILESCc1cc(NC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1Br
InChIInChI=1S/C15H13BrN4O4/c1-9-6-11(2-4-13(9)16)18-15(22)19-17-8-10-7-12(20(23)24)3-5-14(10)21/h2-8,21H,1H3,(H2,18,19,22)/b17-8+
InChIKeyNQEPPCPQMBEVGS-CAOOACKPSA-N
MW393.20 g/mol
LogP3.53
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea

1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea (PubChem CID 137151863) has the molecular formula C15H13BrN4O4 and a molecular weight of 393.20 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea
PubChem CID137151863
Molecular FormulaC15H13BrN4O4
Molecular Weight393.20 g/mol
Exact Mass392.01
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea
SMILESCc1cc(NC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1Br
InChIInChI=1S/C15H13BrN4O4/c1-9-6-11(2-4-13(9)16)18-15(22)19-17-8-10-7-12(20(23)24)3-5-14(10)21/h2-8,21H,1H3,(H2,18,19,22)/b17-8+
InChIKeyNQEPPCPQMBEVGS-CAOOACKPSA-N
XLogP3.53
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 4029850
4-acetamido-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136662978
(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 137207087
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135745552
N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 135420190
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-phenyloxamide
CID 3817140
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135797160
N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
CID 135796257
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135830802

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea (CID 137151863) is 1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea is Cc1cc(NC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The InChIKey is NQEPPCPQMBEVGS-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13BrN4O4/c1-9-6-11(2-4-13(9)16)18-15(22)19-17-8-10-7-12(20(23)24)3-5-14(10)21/h2-8,21H,1H3,(H2,18,19,22)/b17-8+.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea has a molecular weight of 393.20 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 137151863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).