2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol

C14H13N3O3 — CID 135403129

IUPAC2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
SMILESC/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C14H13N3O3/c1-10(11-6-2-5-9-14(11)18)15-16-12-7-3-4-8-13(12)17(19)20/h2-9,16,18H,1H3/b15-10-
InChIKeyJGBGHGLUVZWQBU-GDNBJRDFSA-N
MW271.28 g/mol
LogP3.14
Rot. Bonds4

About 2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol

2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol (PubChem CID 135403129) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
PubChem CID135403129
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
SMILESC/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C14H13N3O3/c1-10(11-6-2-5-9-14(11)18)15-16-12-7-3-4-8-13(12)17(19)20/h2-9,16,18H,1H3/b15-10-
InChIKeyJGBGHGLUVZWQBU-GDNBJRDFSA-N
XLogP3.14
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.14
H-Bond Donors ≤ 52
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

2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate
CID 139083211
4-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684512
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-2-nitroaniline
CID 9059030
2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]naphthalen-1-ol
CID 135716763
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline
CID 6006376
N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline
CID 9059152
methyl N-(2-nitrophenyl)propanehydrazonate
CID 27210078
2-nitro-N-[(E)-1-phenylpropylideneamino]aniline
CID 6132206
4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
CID 135612558

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol?
The IUPAC name of 2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol (CID 135403129) is 2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol.
What is the SMILES notation for 2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol?
The canonical SMILES for 2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol is C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1O.
What is the InChIKey of 2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol?
The InChIKey is JGBGHGLUVZWQBU-GDNBJRDFSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-10(11-6-2-5-9-14(11)18)15-16-12-7-3-4-8-13(12)17(19)20/h2-9,16,18H,1H3/b15-10-.
What are the key properties of 2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol?
2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol has a molecular weight of 271.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol is sourced from PubChem (CID 135403129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).