N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol

C17H19N5O7 — CID 139059058

IUPACN,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1O.CN(C)C=O
InChIInChI=1S/C14H12N4O6.C3H7NO/c1-8(11-4-3-10(19)7-14(11)20)15-16-12-5-2-9(17(21)22)6-13(12)18(23)24;1-4(2)3-5/h2-7,16,19-20H,1H3;3H,1-2H3/b15-8+;
InChIKeyQJLKNVGEQPNAQN-TWNLEINFSA-N
MW405.37 g/mol
LogP2.45
Rot. Bonds6

About N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol

N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 139059058) has the molecular formula C17H19N5O7 and a molecular weight of 405.37 g/mol. Its IUPAC name is N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound NameN,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID139059058
Molecular FormulaC17H19N5O7
Molecular Weight405.37 g/mol
Exact Mass405.13
IUPAC NameN,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1O.CN(C)C=O
InChIInChI=1S/C14H12N4O6.C3H7NO/c1-8(11-4-3-10(19)7-14(11)20)15-16-12-5-2-9(17(21)22)6-13(12)18(23)24;1-4(2)3-5/h2-7,16,19-20H,1H3;3H,1-2H3/b15-8+;
InChIKeyQJLKNVGEQPNAQN-TWNLEINFSA-N
XLogP2.45
TPSA171.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
CID 135612558
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135533486
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline
CID 592493
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139
N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6041104
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
CID 135403129

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol (CID 139059058) is N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol is C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1O.CN(C)C=O.
What is the InChIKey of N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is QJLKNVGEQPNAQN-TWNLEINFSA-N. The full InChI is InChI=1S/C14H12N4O6.C3H7NO/c1-8(11-4-3-10(19)7-14(11)20)15-16-12-5-2-9(17(21)22)6-13(12)18(23)24;1-4(2)3-5/h2-7,16,19-20H,1H3;3H,1-2H3/b15-8+;.
What are the key properties of N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol?
N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 405.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 139059058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).