1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C10H10N2O4 — CID 175245819

IUPAC1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC(C#N)=CC1(N)C(=O)O
InChIInChI=1S/C10H10N2O4/c1-5-7(8(13)14)2-6(4-11)3-10(5,12)9(15)16/h2-3,5H,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyCKKQCJIXLFFRLZ-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.12
Rot. Bonds2

About 1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 175245819) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID175245819
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC(C#N)=CC1(N)C(=O)O
InChIInChI=1S/C10H10N2O4/c1-5-7(8(13)14)2-6(4-11)3-10(5,12)9(15)16/h2-3,5H,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyCKKQCJIXLFFRLZ-UHFFFAOYSA-N
XLogP-0.12
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 175245819) is 1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1C(C(=O)O)=CC(C#N)=CC1(N)C(=O)O.
What is the InChIKey of 1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is CKKQCJIXLFFRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-5-7(8(13)14)2-6(4-11)3-10(5,12)9(15)16/h2-3,5H,12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 222.20 g/mol, XLogP of -0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-cyano-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 175245819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).