(E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C14H16N2O5 — CID 71498827

IUPAC(E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/c1cc2c(c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C14H16N2O5/c1-9(2)7-15-13(17)4-3-10-5-11(16(18)19)14-12(6-10)20-8-21-14/h3-6,9H,7-8H2,1-2H3,(H,15,17)/b4-3+
InChIKeyRFYXBZNWDCNKEC-ONEGZZNKSA-N
MW292.29 g/mol
LogP2.11
Rot. Bonds5

About (E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 71498827) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID71498827
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/c1cc2c(c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C14H16N2O5/c1-9(2)7-15-13(17)4-3-10-5-11(16(18)19)14-12(6-10)20-8-21-14/h3-6,9H,7-8H2,1-2H3,(H,15,17)/b4-3+
InChIKeyRFYXBZNWDCNKEC-ONEGZZNKSA-N
XLogP2.11
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 71498827) is (E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is CC(C)CNC(=O)/C=C/c1cc2c(c([N+](=O)[O-])c1)OCO2.
What is the InChIKey of (E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is RFYXBZNWDCNKEC-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(2)7-15-13(17)4-3-10-5-11(16(18)19)14-12(6-10)20-8-21-14/h3-6,9H,7-8H2,1-2H3,(H,15,17)/b4-3+.
What are the key properties of (E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 292.29 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 71498827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).