N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline

C12H14N4O4 — CID 21233701

IUPACN-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
SMILESCC/C(C)=C\C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-3-9(2)6-7-13-14-11-5-4-10(15(17)18)8-12(11)16(19)20/h4-8,14H,3H2,1-2H3/b9-6-,13-7+
InChIKeyIUGWBMFPKBCJEQ-XGLIJBRHSA-N
MW278.27 g/mol
LogP3.26
Rot. Bonds6

About N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline

N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline (PubChem CID 21233701) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
PubChem CID21233701
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC NameN-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
SMILESCC/C(C)=C\C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-3-9(2)6-7-13-14-11-5-4-10(15(17)18)8-12(11)16(19)20/h4-8,14H,3H2,1-2H3/b9-6-,13-7+
InChIKeyIUGWBMFPKBCJEQ-XGLIJBRHSA-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-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-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

2,4-dinitro-N-[[(E)-pent-2-enylidene]amino]aniline
CID 131874424
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoic acid
CID 15107201
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenol
CID 135821570
ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 129382287
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline (CID 21233701) is N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline is CC/C(C)=C\C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline?
The InChIKey is IUGWBMFPKBCJEQ-XGLIJBRHSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-9(2)6-7-13-14-11-5-4-10(15(17)18)8-12(11)16(19)20/h4-8,14H,3H2,1-2H3/b9-6-,13-7+.
What are the key properties of N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-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-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 21233701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).