N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline

C14H12N4O5 — CID 129439911

IUPACN-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline
SMILESC/C(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C\c1ccco1
InChIInChI=1S/C14H12N4O5/c1-10(7-12-3-2-6-23-12)9-15-16-13-5-4-11(17(19)20)8-14(13)18(21)22/h2-9,16H,1H3/b10-7+,15-9?
InChIKeyPJICYBYGAYYAQD-XWGRQAHWSA-N
MW316.27 g/mol
LogP3.60
Rot. Bonds6

About N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline

N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline (PubChem CID 129439911) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline
PubChem CID129439911
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC NameN-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline
SMILESC/C(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C\c1ccco1
InChIInChI=1S/C14H12N4O5/c1-10(7-12-3-2-6-23-12)9-15-16-13-5-4-11(17(19)20)8-14(13)18(21)22/h2-9,16H,1H3/b10-7+,15-9?
InChIKeyPJICYBYGAYYAQD-XWGRQAHWSA-N
XLogP3.60
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-(furan-2-yl)-2-methylprop-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

4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol
CID 135590960
N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline
CID 171979974
N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline
CID 3312139
N-[[tert-butyl(dimethyl)silyl]methylideneamino]-2,4-dinitroaniline
CID 4556942
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
2-[[2-[(2,4-dinitrophenyl)hydrazinylidene]acetyl]amino]acetic acid
CID 71424197
N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6141921
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
CID 4227419
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline (CID 129439911) is N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline is C/C(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C\c1ccco1.
What is the InChIKey of N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline?
The InChIKey is PJICYBYGAYYAQD-XWGRQAHWSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-10(7-12-3-2-6-23-12)9-15-16-13-5-4-11(17(19)20)8-14(13)18(21)22/h2-9,16H,1H3/b10-7+,15-9?.
What are the key properties of N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline?
N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline has a molecular weight of 316.27 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 129439911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).