4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one

C14H13N3O5 — CID 86159879

IUPAC4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1C(=O)C=CC1Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O5/c1-2-3-12-13(4-5-14(12)18)15-9-6-10(16(19)20)8-11(7-9)17(21)22/h2,4-8,12-13,15H,1,3H2
InChIKeyDBDMGAVXXSRQLR-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.61
Rot. Bonds6

About 4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one

4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one (PubChem CID 86159879) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one
PubChem CID86159879
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1C(=O)C=CC1Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O5/c1-2-3-12-13(4-5-14(12)18)15-9-6-10(16(19)20)8-11(7-9)17(21)22/h2,4-8,12-13,15H,1,3H2
InChIKeyDBDMGAVXXSRQLR-UHFFFAOYSA-N
XLogP2.61
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one 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

3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 112649328
1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80847982
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
(3-nitro-5-pent-4-enoxyphenyl)hydrazine
CID 80922666
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
[2-(3-amino-5-nitroanilino)cyclohexyl]methanol
CID 106368183
2-but-3-enoxy-4-nitrobenzonitrile
CID 21075384
3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
CID 51422808
[2-[3-(methylamino)-5-nitroanilino]cyclopentyl]methanol
CID 106368067
2-(3-methyl-5-nitroanilino)pent-4-enoic acid
CID 112648680
6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione
CID 102573138

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one (CID 86159879) is 4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one is C=CCC1C(=O)C=CC1Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is DBDMGAVXXSRQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-2-3-12-13(4-5-14(12)18)15-9-6-10(16(19)20)8-11(7-9)17(21)22/h2,4-8,12-13,15H,1,3H2.
What are the key properties of 4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one?
4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 303.27 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitroanilino)-5-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 86159879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).