4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide

C16H13N3O — CID 175745364

IUPAC4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1(C#N)C(c2ccccc2)=C(C#N)C=CC1C(N)=O
InChIInChI=1S/C16H13N3O/c1-16(10-18)13(15(19)20)8-7-12(9-17)14(16)11-5-3-2-4-6-11/h2-8,13H,1H3,(H2,19,20)
InChIKeyRNJUTWOPEDXGPX-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.16
Rot. Bonds2

About 4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide

4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 175745364) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide
PubChem CID175745364
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1(C#N)C(c2ccccc2)=C(C#N)C=CC1C(N)=O
InChIInChI=1S/C16H13N3O/c1-16(10-18)13(15(19)20)8-7-12(9-17)14(16)11-5-3-2-4-6-11/h2-8,13H,1H3,(H2,19,20)
InChIKeyRNJUTWOPEDXGPX-UHFFFAOYSA-N
XLogP2.16
TPSA90.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide
CID 66715910
2-phenylbenzonitrile;urea
CID 162064762
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 175204128
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetic acid;1,1'-biphenyl;zinc
CID 70522083
2-(1-amino-2-oxopropyl)benzonitrile
CID 55294703
[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90448852
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide
CID 117059320
3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 150890312
1,1'-biphenyl;propanamide
CID 155213147

Frequently Asked Questions

What is the IUPAC name of 4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide (CID 175745364) is 4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide is CC1(C#N)C(c2ccccc2)=C(C#N)C=CC1C(N)=O.
What is the InChIKey of 4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is RNJUTWOPEDXGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-16(10-18)13(15(19)20)8-7-12(9-17)14(16)11-5-3-2-4-6-11/h2-8,13H,1H3,(H2,19,20).
What are the key properties of 4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide?
4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 175745364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).