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

C14H12N4O4 — CID 137076602

IUPAC1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1O)Nc1ccccc1
InChIInChI=1S/C14H12N4O4/c19-13-10(5-4-8-12(13)18(21)22)9-15-17-14(20)16-11-6-2-1-3-7-11/h1-9,19H,(H2,16,17,20)/b15-9+
InChIKeyDQIKCWKSYNAQHH-OQLLNIDSSA-N
MW300.27 g/mol
LogP2.46
Rot. Bonds4

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

1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea (PubChem CID 137076602) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea
PubChem CID137076602
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1O)Nc1ccccc1
InChIInChI=1S/C14H12N4O4/c19-13-10(5-4-8-12(13)18(21)22)9-15-17-14(20)16-11-6-2-1-3-7-11/h1-9,19H,(H2,16,17,20)/b15-9+
InChIKeyDQIKCWKSYNAQHH-OQLLNIDSSA-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

1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
CID 135403951
2-hydroxy-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 135642279
3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 4863381
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-2-carboxamide
CID 3707808
3-bromo-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135905938
3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 137076595
3-fluoro-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 3759979
N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135589445
N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 135822304
1-[(Z)-(2-bromophenyl)methylideneamino]-3-phenylurea
CID 5415699
2-(methyliminomethyl)-6-nitrophenol
CID 4779353

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea (CID 137076602) is 1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea is O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea?
The InChIKey is DQIKCWKSYNAQHH-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N4O4/c19-13-10(5-4-8-12(13)18(21)22)9-15-17-14(20)16-11-6-2-1-3-7-11/h1-9,19H,(H2,16,17,20)/b15-9+.
What are the key properties of 1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea?
1-[(E)-(2-hydroxy-3-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-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 137076602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).