2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol

C14H13N3O4 — CID 136733461

IUPAC2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/Nc2ccccc2)c1O
InChIInChI=1S/C14H13N3O4/c1-21-13-8-12(17(19)20)7-10(14(13)18)9-15-16-11-5-3-2-4-6-11/h2-9,16,18H,1H3/b15-9+
InChIKeyYXNXYRPBHXCSBO-OQLLNIDSSA-N
MW287.28 g/mol
LogP2.76
Rot. Bonds5

About 2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol

2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol (PubChem CID 136733461) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
PubChem CID136733461
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/Nc2ccccc2)c1O
InChIInChI=1S/C14H13N3O4/c1-21-13-8-12(17(19)20)7-10(14(13)18)9-15-16-11-5-3-2-4-6-11/h2-9,16,18H,1H3/b15-9+
InChIKeyYXNXYRPBHXCSBO-OQLLNIDSSA-N
XLogP2.76
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
CID 135411860
2-[[(3,4-dichlorophenyl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
CID 136704644
1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135667293
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 135492228
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789034
2-[(2-hydroxyethylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 136704595
2-amino-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 136926351
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
2-methoxy-6-[(phenylhydrazinylidene)methyl]-4-propan-2-ylphenol
CID 169382296
N-[(2,5-dimethoxy-4-nitrophenyl)methylideneamino]aniline
CID 169384053
N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
The IUPAC name of 2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol (CID 136733461) is 2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
The canonical SMILES for 2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol is COc1cc([N+](=O)[O-])cc(/C=N/Nc2ccccc2)c1O.
What is the InChIKey of 2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
The InChIKey is YXNXYRPBHXCSBO-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-21-13-8-12(17(19)20)7-10(14(13)18)9-15-16-11-5-3-2-4-6-11/h2-9,16,18H,1H3/b15-9+.
What are the key properties of 2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol has a molecular weight of 287.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 136733461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).