(4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile

C12H13N3O — CID 162413715

IUPAC(4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile
SMILESC[C@H]1C(C#N)=CC[C@H]1C(=O)c1nccn1C
InChIInChI=1S/C12H13N3O/c1-8-9(7-13)3-4-10(8)11(16)12-14-5-6-15(12)2/h3,5-6,8,10H,4H2,1-2H3/t8-,10+/m0/s1
InChIKeyFEFKVKANKXPNHQ-WCBMZHEXSA-N
MW215.26 g/mol
LogP1.71
Rot. Bonds2

About (4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile

(4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile (PubChem CID 162413715) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile.

Molecular Properties

Compound Name(4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile
PubChem CID162413715
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile
SMILESC[C@H]1C(C#N)=CC[C@H]1C(=O)c1nccn1C
InChIInChI=1S/C12H13N3O/c1-8-9(7-13)3-4-10(8)11(16)12-14-5-6-15(12)2/h3,5-6,8,10H,4H2,1-2H3/t8-,10+/m0/s1
InChIKeyFEFKVKANKXPNHQ-WCBMZHEXSA-N
XLogP1.71
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one
CID 102311261
(3R)-2-cyclohepta-2,4,6-trien-1-yl-3-methyl-1-(1-methylimidazol-2-yl)decan-1-one
CID 177698876
(3R)-2-cyclohepta-2,4,6-trien-1-yl-3-cyclohexyl-1-(1-methylimidazol-2-yl)butan-1-one
CID 177698879
(3R)-1-(1-butylimidazol-2-yl)-2-cyclohepta-2,4,6-trien-1-yl-3-methyldecan-1-one
CID 177698881
(3R)-2-cyclohepta-2,4,6-trien-1-yl-3-methyl-1-(1-methylimidazol-2-yl)pentan-1-one
CID 177698886
Iszgwgavjafiia-uhfffaoysa-
CID 21589915
(4-Chlorocyclohexa-2,4-dien-1-yl)-(1-methylimidazol-2-yl)methanone
CID 71058096
(1-methylpiperidin-4-yl)-[1-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]imidazol-2-yl]methanone
CID 134474737
6-[(2-Methylimidazol-1-yl)methyl]cyclohex-2-en-1-one
CID 142670521
(6-Iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone
CID 163614572
3,7-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)oct-6-en-1-one
CID 13382628
[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone
CID 17756344

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile?
The IUPAC name of (4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile (CID 162413715) is (4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile.
What is the SMILES notation for (4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile?
The canonical SMILES for (4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile is C[C@H]1C(C#N)=CC[C@H]1C(=O)c1nccn1C.
What is the InChIKey of (4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile?
The InChIKey is FEFKVKANKXPNHQ-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-9(7-13)3-4-10(8)11(16)12-14-5-6-15(12)2/h3,5-6,8,10H,4H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of (4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile?
(4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile is sourced from PubChem (CID 162413715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).