1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H13NO4 — CID 174640659

IUPAC1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(c2cccc(C#N)c2)CC(C(=O)O)=C1
InChIInChI=1S/C16H13NO4/c1-10-5-12(14(18)19)8-16(7-10,15(20)21)13-4-2-3-11(6-13)9-17/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyBULTUDHNYNKYBU-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.24
Rot. Bonds3

About 1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174640659) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174640659
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(c2cccc(C#N)c2)CC(C(=O)O)=C1
InChIInChI=1S/C16H13NO4/c1-10-5-12(14(18)19)8-16(7-10,15(20)21)13-4-2-3-11(6-13)9-17/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyBULTUDHNYNKYBU-UHFFFAOYSA-N
XLogP2.24
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
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(1S)-N-[1-(3-cyanophenyl)cyclopropyl]-2,2-difluorocyclopropane-1-carboxamide
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ethane;3-fluorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174640659) is 1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=CC(C(=O)O)(c2cccc(C#N)c2)CC(C(=O)O)=C1.
What is the InChIKey of 1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is BULTUDHNYNKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-10-5-12(14(18)19)8-16(7-10,15(20)21)13-4-2-3-11(6-13)9-17/h2-7H,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174640659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).