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

C15H13ClN4O4 — CID 135688283

IUPAC1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H13ClN4O4/c1-9-4-2-3-5-12(9)18-15(22)19-17-8-10-6-11(16)7-13(14(10)21)20(23)24/h2-8,21H,1H3,(H2,18,19,22)/b17-8+
InChIKeyQWHNBRFPAACQMK-CAOOACKPSA-N
MW348.75 g/mol
LogP3.42
Rot. Bonds4

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

1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 135688283) has the molecular formula C15H13ClN4O4 and a molecular weight of 348.75 g/mol. Its IUPAC name is 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
PubChem CID135688283
Molecular FormulaC15H13ClN4O4
Molecular Weight348.75 g/mol
Exact Mass348.06
IUPAC Name1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H13ClN4O4/c1-9-4-2-3-5-12(9)18-15(22)19-17-8-10-6-11(16)7-13(14(10)21)20(23)24/h2-8,21H,1H3,(H2,18,19,22)/b17-8+
InChIKeyQWHNBRFPAACQMK-CAOOACKPSA-N
XLogP3.42
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 53.42
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

(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136718670
N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135472807
1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 926783
(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 136720633
1-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 136781953
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 135644017
3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171136007
(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750371
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998
N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136868853

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea (CID 135688283) is 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is QWHNBRFPAACQMK-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13ClN4O4/c1-9-4-2-3-5-12(9)18-15(22)19-17-8-10-6-11(16)7-13(14(10)21)20(23)24/h2-8,21H,1H3,(H2,18,19,22)/b17-8+.
What are the key properties of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 348.75 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 135688283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).