N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C15H14N2O6 — CID 18116893

IUPACN-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccco1
InChIInChI=1S/C15H14N2O6/c1-9(12-3-2-4-21-12)16-15(18)10-7-13-14(23-6-5-22-13)8-11(10)17(19)20/h2-4,7-9H,5-6H2,1H3,(H,16,18)
InChIKeySHBZJNUYRSZXOO-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.45
Rot. Bonds4

About N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 18116893) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID18116893
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC NameN-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccco1
InChIInChI=1S/C15H14N2O6/c1-9(12-3-2-4-21-12)16-15(18)10-7-13-14(23-6-5-22-13)8-11(10)17(19)20/h2-4,7-9H,5-6H2,1H3,(H,16,18)
InChIKeySHBZJNUYRSZXOO-UHFFFAOYSA-N
XLogP2.45
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide 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

5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide
CID 60875839
2,5-difluoro-N-[1-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 115766373
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479
N-[1-(furan-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
CID 103799854
N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344586
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 94566157
4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 9482035
N-[1-(furan-2-yl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 18116900
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid
CID 120614196

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 18116893) is N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CC(NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccco1.
What is the InChIKey of N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is SHBZJNUYRSZXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-9(12-3-2-4-21-12)16-15(18)10-7-13-14(23-6-5-22-13)8-11(10)17(19)20/h2-4,7-9H,5-6H2,1H3,(H,16,18).
What are the key properties of N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 318.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 18116893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).