1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea

C14H12N4O4 — CID 3109086

IUPAC1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1O)Nc1ccccc1
InChIInChI=1S/C14H12N4O4/c19-13-7-6-12(18(21)22)8-10(13)9-15-17-14(20)16-11-4-2-1-3-5-11/h1-9,19H,(H2,16,17,20)
InChIKeyQVGGWSNMOYBZBJ-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.46
Rot. Bonds4

About 1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea

1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea (PubChem CID 3109086) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea
PubChem CID3109086
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1O)Nc1ccccc1
InChIInChI=1S/C14H12N4O4/c19-13-7-6-12(18(21)22)8-10(13)9-15-17-14(20)16-11-4-2-1-3-5-11/h1-9,19H,(H2,16,17,20)
InChIKeyQVGGWSNMOYBZBJ-UHFFFAOYSA-N
XLogP2.46
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.46
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

Hydrazinecarbothioamide, 2-[(2-hydroxy-5-nitrophenyl)methylene]-
CID 3111530
4-Nitro-2-[(3-nitro-phenyl)-hydrazonomethyl]-phenol
CID 135439762
2-Hydroxy-5-nitrobenzaldehyde methyl(phenyl)hydrazone
CID 135498016
4-Nitro-2-[(2-nitro-phenyl)-hydrazonomethyl]-phenol
CID 135403145
1-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylurea
CID 135421604
2-hydroxy-5-nitrobenzaldehyde N-1-adamantylsemicarbazone
CID 135425047
4-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-N-(2-methylphenyl)-4-oxobutanamide
CID 135425066
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(3-methylphenyl)propanamide
CID 135497966
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135497967
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135635862
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-4-nitro-phenol
CID 135536564

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea (CID 3109086) is 1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea is O=C(NN=Cc1cc([N+](=O)[O-])ccc1O)Nc1ccccc1.
What is the InChIKey of 1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea?
The InChIKey is QVGGWSNMOYBZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c19-13-7-6-12(18(21)22)8-10(13)9-15-17-14(20)16-11-4-2-1-3-5-11/h1-9,19H,(H2,16,17,20).
What are the key properties of 1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea?
1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea has a molecular weight of 300.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 3109086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).