(2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one

C13H11NO5 — CID 10801360

IUPAC(2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H11NO5/c1-2-3-4-5-11(15)9-6-12-13(19-8-18-12)7-10(9)14(16)17/h2-7H,8H2,1H3/b3-2+,5-4+
InChIKeyWWBIIZXLXHVKJY-MQQKCMAXSA-N
MW261.23 g/mol
LogP2.64
Rot. Bonds4

About (2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one

(2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one (PubChem CID 10801360) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is (2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one
PubChem CID10801360
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name(2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H11NO5/c1-2-3-4-5-11(15)9-6-12-13(19-8-18-12)7-10(9)14(16)17/h2-7H,8H2,1H3/b3-2+,5-4+
InChIKeyWWBIIZXLXHVKJY-MQQKCMAXSA-N
XLogP2.64
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-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

6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 177352316
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 2781212
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
CID 73010637
2-[methyl-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 69443624
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 11112110
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one (CID 10801360) is (2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one?
The InChIKey is WWBIIZXLXHVKJY-MQQKCMAXSA-N. The full InChI is InChI=1S/C13H11NO5/c1-2-3-4-5-11(15)9-6-12-13(19-8-18-12)7-10(9)14(16)17/h2-7H,8H2,1H3/b3-2+,5-4+.
What are the key properties of (2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one?
(2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one has a molecular weight of 261.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 10801360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).