3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid

C9H12N2O3 — CID 66819655

IUPAC3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)NC1=CC(N)(C(=O)O)CC=C1
InChIInChI=1S/C9H12N2O3/c1-6(12)11-7-3-2-4-9(10,5-7)8(13)14/h2-3,5H,4,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyXRNDKPKCUFJEJG-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.25
Rot. Bonds2

About 3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid

3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66819655) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66819655
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)NC1=CC(N)(C(=O)O)CC=C1
InChIInChI=1S/C9H12N2O3/c1-6(12)11-7-3-2-4-9(10,5-7)8(13)14/h2-3,5H,4,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyXRNDKPKCUFJEJG-UHFFFAOYSA-N
XLogP-0.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid (CID 66819655) is 3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid is CC(=O)NC1=CC(N)(C(=O)O)CC=C1.
What is the InChIKey of 3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XRNDKPKCUFJEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(12)11-7-3-2-4-9(10,5-7)8(13)14/h2-3,5H,4,10H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid?
3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66819655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).