azocan-1-yl-(5-nitrofuran-2-yl)methanone

C12H16N2O4 — CID 3312856

IUPACazocan-1-yl-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCCCCCC1
InChIInChI=1S/C12H16N2O4/c15-12(10-6-7-11(18-10)14(16)17)13-8-4-2-1-3-5-9-13/h6-7H,1-5,8-9H2
InChIKeyNRXQHZIVONBQAT-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.59
Rot. Bonds2

About azocan-1-yl-(5-nitrofuran-2-yl)methanone

azocan-1-yl-(5-nitrofuran-2-yl)methanone (PubChem CID 3312856) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is azocan-1-yl-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(5-nitrofuran-2-yl)methanone
PubChem CID3312856
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameazocan-1-yl-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCCCCCC1
InChIInChI=1S/C12H16N2O4/c15-12(10-6-7-11(18-10)14(16)17)13-8-4-2-1-3-5-9-13/h6-7H,1-5,8-9H2
InChIKeyNRXQHZIVONBQAT-UHFFFAOYSA-N
XLogP2.59
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-nitrofuran-2-yl)-(1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 155534176
1-(5-nitrofuran-2-carbonyl)azepan-2-one
CID 18916082
[4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 119560801
[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 112763124
2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980622
[4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 115304279
(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone
CID 90512014
3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 63133997
[3-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119489082
[(2R)-2-methylpiperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 755150
1-(5-nitrofuran-2-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 33089265
[4-(cyclopropylmethylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 81485588

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(5-nitrofuran-2-yl)methanone?
The IUPAC name of azocan-1-yl-(5-nitrofuran-2-yl)methanone (CID 3312856) is azocan-1-yl-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for azocan-1-yl-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for azocan-1-yl-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-(5-nitrofuran-2-yl)methanone?
The InChIKey is NRXQHZIVONBQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-12(10-6-7-11(18-10)14(16)17)13-8-4-2-1-3-5-9-13/h6-7H,1-5,8-9H2.
What are the key properties of azocan-1-yl-(5-nitrofuran-2-yl)methanone?
azocan-1-yl-(5-nitrofuran-2-yl)methanone has a molecular weight of 252.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 3312856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).