3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid

C8H12N2O2 — CID 163442968

IUPAC3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC(N)=CC1N
InChIInChI=1S/C8H12N2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-4,7H,9-10H2,1H3,(H,11,12)
InChIKeyBACXFOQVGHVODS-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.18
Rot. Bonds1

About 3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid

3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 163442968) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID163442968
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC(N)=CC1N
InChIInChI=1S/C8H12N2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-4,7H,9-10H2,1H3,(H,11,12)
InChIKeyBACXFOQVGHVODS-UHFFFAOYSA-N
XLogP-0.18
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 163442968) is 3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1C(C(=O)O)=CC(N)=CC1N.
What is the InChIKey of 3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is BACXFOQVGHVODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-4,7H,9-10H2,1H3,(H,11,12).
What are the key properties of 3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of -0.18, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 163442968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).