1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea

C14H11N5O6 — CID 135403951

IUPAC1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)Nc1ccccc1
InChIInChI=1S/C14H11N5O6/c20-13-9(6-11(18(22)23)7-12(13)19(24)25)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,20H,(H2,16,17,21)/b15-8+
InChIKeyVDTWMPQDRXLFCR-OVCLIPMQSA-N
MW345.27 g/mol
LogP2.36
Rot. Bonds5

About 1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea

1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea (PubChem CID 135403951) has the molecular formula C14H11N5O6 and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
PubChem CID135403951
Molecular FormulaC14H11N5O6
Molecular Weight345.27 g/mol
Exact Mass345.07
IUPAC Name1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)Nc1ccccc1
InChIInChI=1S/C14H11N5O6/c20-13-9(6-11(18(22)23)7-12(13)19(24)25)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,20H,(H2,16,17,21)/b15-8+
InChIKeyVDTWMPQDRXLFCR-OVCLIPMQSA-N
XLogP2.36
TPSA160.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-nitrophenyl)methylideneamino]-3-phenylurea
CID 137076602
2-hydroxy-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 135479551
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135833934
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
(2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 137206870
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135629473
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 136919359
N-[2-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 136909108
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135479212
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 135629475
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-phenyloxamide
CID 3817140

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea (CID 135403951) is 1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea is O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea?
The InChIKey is VDTWMPQDRXLFCR-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N5O6/c20-13-9(6-11(18(22)23)7-12(13)19(24)25)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,20H,(H2,16,17,21)/b15-8+.
What are the key properties of 1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea?
1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea has a molecular weight of 345.27 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 135403951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).