(E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid

C14H13NO6 — CID 87843817

IUPAC(E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid
SMILESCCC(/C=C/C(=O)O)=C\c1cc2c(c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C14H13NO6/c1-2-9(3-4-13(16)17)5-10-6-11(15(18)19)14-12(7-10)20-8-21-14/h3-7H,2,8H2,1H3,(H,16,17)/b4-3+,9-5+
InChIKeyCUZRCSKKLPZXJF-PRKJJMSOSA-N
MW291.26 g/mol
LogP2.76
Rot. Bonds5

About (E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid

(E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid (PubChem CID 87843817) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is (E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid.

Molecular Properties

Compound Name(E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid
PubChem CID87843817
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name(E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid
SMILESCCC(/C=C/C(=O)O)=C\c1cc2c(c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C14H13NO6/c1-2-9(3-4-13(16)17)5-10-6-11(15(18)19)14-12(7-10)20-8-21-14/h3-7H,2,8H2,1H3,(H,16,17)/b4-3+,9-5+
InChIKeyCUZRCSKKLPZXJF-PRKJJMSOSA-N
XLogP2.76
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole
CID 55016969
7-nitro-1,3-benzodioxole-5-carboxamide
CID 116987947
4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide
CID 73153067
3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 123758547
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503
N-[(E)-(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5333683
(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 154791244
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 116987853

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid?
The IUPAC name of (E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid (CID 87843817) is (E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid.
What is the SMILES notation for (E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid?
The canonical SMILES for (E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid is CCC(/C=C/C(=O)O)=C\c1cc2c(c([N+](=O)[O-])c1)OCO2.
What is the InChIKey of (E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid?
The InChIKey is CUZRCSKKLPZXJF-PRKJJMSOSA-N. The full InChI is InChI=1S/C14H13NO6/c1-2-9(3-4-13(16)17)5-10-6-11(15(18)19)14-12(7-10)20-8-21-14/h3-7H,2,8H2,1H3,(H,16,17)/b4-3+,9-5+.
What are the key properties of (E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid?
(E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid has a molecular weight of 291.26 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid is sourced from PubChem (CID 87843817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).