N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide

C12H12N2O5 — CID 73010637

IUPACN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
SMILESCC=CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C12H12N2O5/c1-2-3-12(15)13-8-6-10-11(19-5-4-18-10)7-9(8)14(16)17/h2-3,6-7H,4-5H2,1H3,(H,13,15)
InChIKeyMZENEQJVGAIXEM-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.88
Rot. Bonds3

About N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide

N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide (PubChem CID 73010637) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide.

Molecular Properties

Compound NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
PubChem CID73010637
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
SMILESCC=CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C12H12N2O5/c1-2-3-12(15)13-8-6-10-11(19-5-4-18-10)7-9(8)14(16)17/h2-3,6-7H,4-5H2,1H3,(H,13,15)
InChIKeyMZENEQJVGAIXEM-UHFFFAOYSA-N
XLogP1.88
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.88
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

5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide
CID 79271026
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 56810503
trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 95607747
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide
CID 81251887
(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide
CID 7973324

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide?
The IUPAC name of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide (CID 73010637) is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide.
What is the SMILES notation for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide?
The canonical SMILES for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide is CC=CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide?
The InChIKey is MZENEQJVGAIXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-2-3-12(15)13-8-6-10-11(19-5-4-18-10)7-9(8)14(16)17/h2-3,6-7H,4-5H2,1H3,(H,13,15).
What are the key properties of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide?
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide has a molecular weight of 264.24 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide is sourced from PubChem (CID 73010637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).