N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline

C12H14N4O4 — CID 131875295

IUPACN-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
SMILESC=C(C)C(CC)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-4-10(8(2)3)13-14-11-6-5-9(15(17)18)7-12(11)16(19)20/h5-7,14H,2,4H2,1,3H3
InChIKeyFQNDYRPVANANSU-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.26
Rot. Bonds6

About N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline

N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline (PubChem CID 131875295) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
PubChem CID131875295
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC NameN-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
SMILESC=C(C)C(CC)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-4-10(8(2)3)13-14-11-6-5-9(15(17)18)7-12(11)16(19)20/h5-7,14H,2,4H2,1,3H3
InChIKeyFQNDYRPVANANSU-UHFFFAOYSA-N
XLogP3.26
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
CID 6045361
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
CID 5385748
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylpentanoic acid
CID 14777756
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline?
The IUPAC name of N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline (CID 131875295) is N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline.
What is the SMILES notation for N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline?
The canonical SMILES for N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline is C=C(C)C(CC)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline?
The InChIKey is FQNDYRPVANANSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-4-10(8(2)3)13-14-11-6-5-9(15(17)18)7-12(11)16(19)20/h5-7,14H,2,4H2,1,3H3.
What are the key properties of N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline?
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline has a molecular weight of 278.27 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline is sourced from PubChem (CID 131875295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).