(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C13H12N2O5 — CID 9210128

IUPAC(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NC1CC1
InChIInChI=1S/C13H12N2O5/c16-13(14-9-2-3-9)4-1-8-5-11-12(20-7-19-11)6-10(8)15(17)18/h1,4-6,9H,2-3,7H2,(H,14,16)/b4-1+
InChIKeyQQYKONBJIVRODA-DAFODLJHSA-N
MW276.25 g/mol
LogP1.62
Rot. Bonds4

About (E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 9210128) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID9210128
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NC1CC1
InChIInChI=1S/C13H12N2O5/c16-13(14-9-2-3-9)4-1-8-5-11-12(20-7-19-11)6-10(8)15(17)18/h1,4-6,9H,2-3,7H2,(H,14,16)/b4-1+
InChIKeyQQYKONBJIVRODA-DAFODLJHSA-N
XLogP1.62
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.62
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'}

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Related Compounds

1-cyclopentyl-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9147520
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653765
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9207805
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 11937196
dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 27667592
4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 9206851
(E)-N-(4-hydroxycyclohexyl)-3-(2-nitrophenyl)prop-2-enamide
CID 43389284
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9209740
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 9210128) is (E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NC1CC1.
What is the InChIKey of (E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is QQYKONBJIVRODA-DAFODLJHSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-13(14-9-2-3-9)4-1-8-5-11-12(20-7-19-11)6-10(8)15(17)18/h1,4-6,9H,2-3,7H2,(H,14,16)/b4-1+.
What are the key properties of (E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 276.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 9210128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).