1-(5-nitrofuran-2-carbonyl)azepan-2-one

C11H12N2O5 — CID 18916082

IUPAC1-(5-nitrofuran-2-carbonyl)azepan-2-one
SMILESO=C1CCCCCN1C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H12N2O5/c14-9-4-2-1-3-7-12(9)11(15)8-5-6-10(18-8)13(16)17/h5-6H,1-4,7H2
InChIKeyNFZSKROCZJDEIB-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.73
Rot. Bonds2

About 1-(5-nitrofuran-2-carbonyl)azepan-2-one

1-(5-nitrofuran-2-carbonyl)azepan-2-one (PubChem CID 18916082) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1-(5-nitrofuran-2-carbonyl)azepan-2-one.

Molecular Properties

Compound Name1-(5-nitrofuran-2-carbonyl)azepan-2-one
PubChem CID18916082
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name1-(5-nitrofuran-2-carbonyl)azepan-2-one
SMILESO=C1CCCCCN1C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H12N2O5/c14-9-4-2-1-3-7-12(9)11(15)8-5-6-10(18-8)13(16)17/h5-6H,1-4,7H2
InChIKeyNFZSKROCZJDEIB-UHFFFAOYSA-N
XLogP1.73
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
[(2R)-2-methylpiperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 755150
(5-nitrofuran-2-yl)-(1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 155534176
1-(2-bromo-3-nitrobenzoyl)piperidin-2-one
CID 132563686
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone
CID 90512014
4-(5-nitrofuran-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 16863934
(5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51307936
methyl 1-(5-nitrofuran-2-carbonyl)piperidine-2-carboxylate
CID 115280144
cyclohepten-1-yl-(5-nitrofuran-2-yl)methanone
CID 55034030
[4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 119560801

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrofuran-2-carbonyl)azepan-2-one?
The IUPAC name of 1-(5-nitrofuran-2-carbonyl)azepan-2-one (CID 18916082) is 1-(5-nitrofuran-2-carbonyl)azepan-2-one.
What is the SMILES notation for 1-(5-nitrofuran-2-carbonyl)azepan-2-one?
The canonical SMILES for 1-(5-nitrofuran-2-carbonyl)azepan-2-one is O=C1CCCCCN1C(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-(5-nitrofuran-2-carbonyl)azepan-2-one?
The InChIKey is NFZSKROCZJDEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-9-4-2-1-3-7-12(9)11(15)8-5-6-10(18-8)13(16)17/h5-6H,1-4,7H2.
What are the key properties of 1-(5-nitrofuran-2-carbonyl)azepan-2-one?
1-(5-nitrofuran-2-carbonyl)azepan-2-one has a molecular weight of 252.23 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrofuran-2-carbonyl)azepan-2-one is sourced from PubChem (CID 18916082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).