2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate

C14H15N3O5 — CID 139083211

IUPAC2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate
SMILESC/C(=N\Nc1ccccc1[N+](=O)[O-])c1c(O)cccc1O.O
InChIInChI=1S/C14H13N3O4.H2O/c1-9(14-12(18)7-4-8-13(14)19)15-16-10-5-2-3-6-11(10)17(20)21;/h2-8,16,18-19H,1H3;1H2/b15-9+;
InChIKeyUYQJDXPSJCVAIX-NSPIFIKESA-N
MW305.29 g/mol
LogP2.02
Rot. Bonds4

About 2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate

2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate (PubChem CID 139083211) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate.

Molecular Properties

Compound Name2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate
PubChem CID139083211
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate
SMILESC/C(=N\Nc1ccccc1[N+](=O)[O-])c1c(O)cccc1O.O
InChIInChI=1S/C14H13N3O4.H2O/c1-9(14-12(18)7-4-8-13(14)19)15-16-10-5-2-3-6-11(10)17(20)21;/h2-8,16,18-19H,1H3;1H2/b15-9+;
InChIKeyUYQJDXPSJCVAIX-NSPIFIKESA-N
XLogP2.02
TPSA139.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.02
H-Bond Donors ≤ 53
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-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
CID 135403129
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
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)-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
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
2-nitro-N-[(E)-1-phenylpropylideneamino]aniline
CID 6132206
methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 4737671

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate?
The IUPAC name of 2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate (CID 139083211) is 2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate.
What is the SMILES notation for 2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate?
The canonical SMILES for 2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate is C/C(=N\Nc1ccccc1[N+](=O)[O-])c1c(O)cccc1O.O.
What is the InChIKey of 2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate?
The InChIKey is UYQJDXPSJCVAIX-NSPIFIKESA-N. The full InChI is InChI=1S/C14H13N3O4.H2O/c1-9(14-12(18)7-4-8-13(14)19)15-16-10-5-2-3-6-11(10)17(20)21;/h2-8,16,18-19H,1H3;1H2/b15-9+;.
What are the key properties of 2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate?
2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate has a molecular weight of 305.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate is sourced from PubChem (CID 139083211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).