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

C8H7ClN4O4 — CID 4580126

IUPAC[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H7ClN4O4/c9-5-1-4(3-11-12-8(10)15)7(14)6(2-5)13(16)17/h1-3,14H,(H3,10,12,15)
InChIKeyIOAFCJABEUFVMD-UHFFFAOYSA-N
MW258.62 g/mol
LogP0.96
Rot. Bonds3

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

[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea (PubChem CID 4580126) has the molecular formula C8H7ClN4O4 and a molecular weight of 258.62 g/mol. Its IUPAC name is [(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea
PubChem CID4580126
Molecular FormulaC8H7ClN4O4
Molecular Weight258.62 g/mol
Exact Mass258.02
IUPAC Name[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H7ClN4O4/c9-5-1-4(3-11-12-8(10)15)7(14)6(2-5)13(16)17/h1-3,14H,(H3,10,12,15)
InChIKeyIOAFCJABEUFVMD-UHFFFAOYSA-N
XLogP0.96
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.62
LogP ≤ 50.96
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

N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 135615039
4-chloro-2-[(E)-(dimethylhydrazinylidene)methyl]-6-nitrophenol
CID 135401304
2-[(E)-(tert-butylhydrazinylidene)methyl]-4-chloro-6-nitrophenol;hydrochloride
CID 135401300
1-(1-adamantyl)-3-[[(E)-(3-chloro-5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]urea
CID 135425045
4-chloro-2-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-nitrophenol
CID 135717234
1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea
CID 135501931
4-Chloro-2-[(E)-[(3-methylphenyl)imino]methyl]-6-nitrophenol
CID 689838
2-[(E)-[(5-Chloro-2-hydroxyphenyl)imino]methyl]-6-nitrophenol
CID 4399351
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-4-fluorobenzamide
CID 135403167
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-fluorobenzamide
CID 135458755
4-chloro-2-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 135606995
4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135403199

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea?
The IUPAC name of [(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea (CID 4580126) is [(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for [(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea?
The canonical SMILES for [(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea is NC(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of [(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea?
The InChIKey is IOAFCJABEUFVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O4/c9-5-1-4(3-11-12-8(10)15)7(14)6(2-5)13(16)17/h1-3,14H,(H3,10,12,15).
What are the key properties of [(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea?
[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea has a molecular weight of 258.62 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 4580126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).