3-amino-2-oxocyclohexane-1-carbonitrile

C7H10N2O — CID 145314631

IUPAC3-amino-2-oxocyclohexane-1-carbonitrile
SMILESN#CC1CCCC(N)C1=O
InChIInChI=1S/C7H10N2O/c8-4-5-2-1-3-6(9)7(5)10/h5-6H,1-3,9H2
InChIKeyYRCLUQNARIAQHF-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.21
Rot. Bonds

About 3-amino-2-oxocyclohexane-1-carbonitrile

3-amino-2-oxocyclohexane-1-carbonitrile (PubChem CID 145314631) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 3-amino-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-amino-2-oxocyclohexane-1-carbonitrile
PubChem CID145314631
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name3-amino-2-oxocyclohexane-1-carbonitrile
SMILESN#CC1CCCC(N)C1=O
InChIInChI=1S/C7H10N2O/c8-4-5-2-1-3-6(9)7(5)10/h5-6H,1-3,9H2
InChIKeyYRCLUQNARIAQHF-UHFFFAOYSA-N
XLogP0.21
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-oxocycloheptane-1-carbonitrile
CID 11094808
2-oxothiane-3-carbonitrile
CID 119098580
4-amino-5-oxopyrrolidine-2-carbonitrile
CID 131558705
(3S)-3-amino-azanidacycloheptan-2-one;carbanide;tungsten(2+);yttrium
CID 91866773
trans-(1R,2S)-2-aminocyclopentane-1-carbonitrile
CID 50989537
bicyclo[3.3.1]nonane-9-carbonitrile
CID 84649346
2-methylidenecyclohexane-1,3-diamine
CID 89104268
CID 156803365
CID 156803365
(1S,5R)-3-aminobicyclo[3.3.1]nonan-9-one
CID 97033379
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
cyclopentane-1,2-dicarbonitrile
CID 19807606
trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione
CID 101477400

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 3-amino-2-oxocyclohexane-1-carbonitrile (CID 145314631) is 3-amino-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 3-amino-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 3-amino-2-oxocyclohexane-1-carbonitrile is N#CC1CCCC(N)C1=O.
What is the InChIKey of 3-amino-2-oxocyclohexane-1-carbonitrile?
The InChIKey is YRCLUQNARIAQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c8-4-5-2-1-3-6(9)7(5)10/h5-6H,1-3,9H2.
What are the key properties of 3-amino-2-oxocyclohexane-1-carbonitrile?
3-amino-2-oxocyclohexane-1-carbonitrile has a molecular weight of 138.17 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 145314631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).