4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol

C14H12N4O5 — CID 135533487

IUPAC4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C14H12N4O5/c1-9(10-2-5-12(19)6-3-10)15-16-13-7-4-11(17(20)21)8-14(13)18(22)23/h2-8,16,19H,1H3/b15-9+
InChIKeyKIXNQNDJCLZGEU-OQLLNIDSSA-N
MW316.27 g/mol
LogP3.04
Rot. Bonds5

About 4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol

4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol (PubChem CID 135533487) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol
PubChem CID135533487
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C14H12N4O5/c1-9(10-2-5-12(19)6-3-10)15-16-13-7-4-11(17(20)21)8-14(13)18(22)23/h2-8,16,19H,1H3/b15-9+
InChIKeyKIXNQNDJCLZGEU-OQLLNIDSSA-N
XLogP3.04
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

Sivifene
CID 3089902
2-[(2,4-Dinitro-phenyl)-hydrazonomethyl]-4-nitro-phenol
CID 135537481
(6Z)-6-[1-[2-(2-nitrophenyl)hydrazinyl]ethylidene]cyclohexa-2,4-dien-1-one
CID 135537585
4-{(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl}-3-nitrobenzonitrile
CID 135643006
4-{(1E)-1-[2-(2-nitrophenyl)hydrazinylidene]propyl}phenol
CID 135455069
4-{(1E)-1-[2-(2,4-dinitrophenyl)hydrazinylidene]propyl}phenol
CID 135642212
(1E)-1-(4-hydroxyphenyl)ethanone (4-nitrophenyl)hydrazone
CID 135440580
2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol
CID 135519867
4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol
CID 135614586
Benzaldehyde, 2,4-dihydroxy-, (2,4-dinitrophenyl)hydrazone
CID 135533486
4-Hydroxybenzaldehyde, 4-nitrophenylhydrazone
CID 135620071
N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline
CID 54604199

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol?
The IUPAC name of 4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol (CID 135533487) is 4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol is C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol?
The InChIKey is KIXNQNDJCLZGEU-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-9(10-2-5-12(19)6-3-10)15-16-13-7-4-11(17(20)21)8-14(13)18(22)23/h2-8,16,19H,1H3/b15-9+.
What are the key properties of 4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol?
4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol has a molecular weight of 316.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135533487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).