2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile

C12H18N2O — CID 163867355

IUPAC2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile
SMILESCC12CCC(C(NCC#N)C1=O)C2(C)C
InChIInChI=1S/C12H18N2O/c1-11(2)8-4-5-12(11,3)10(15)9(8)14-7-6-13/h8-9,14H,4-5,7H2,1-3H3
InChIKeyPHTWIXXPWRVLRV-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.49
Rot. Bonds2

About 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile

2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile (PubChem CID 163867355) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile
PubChem CID163867355
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile
SMILESCC12CCC(C(NCC#N)C1=O)C2(C)C
InChIInChI=1S/C12H18N2O/c1-11(2)8-4-5-12(11,3)10(15)9(8)14-7-6-13/h8-9,14H,4-5,7H2,1-3H3
InChIKeyPHTWIXXPWRVLRV-UHFFFAOYSA-N
XLogP1.49
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride
CID 25090329
(1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one
CID 23240115
(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid
CID 3528313
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
(1S,3R,4R)-1,7,7-trimethyl-3-[2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 98103053
(1S,3S,4R)-1,7,7-trimethyl-3-[2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 124768639
(1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one
CID 98102336
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile?
The IUPAC name of 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile (CID 163867355) is 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile.
What is the SMILES notation for 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile?
The canonical SMILES for 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile is CC12CCC(C(NCC#N)C1=O)C2(C)C.
What is the InChIKey of 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile?
The InChIKey is PHTWIXXPWRVLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-11(2)8-4-5-12(11,3)10(15)9(8)14-7-6-13/h8-9,14H,4-5,7H2,1-3H3.
What are the key properties of 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile?
2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile has a molecular weight of 206.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile is sourced from PubChem (CID 163867355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).