2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid

C10H13NO3 — CID 175514210

IUPAC2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid
SMILESCCC1(NC(=O)C(=O)O)C=CC=CC1
InChIInChI=1S/C10H13NO3/c1-2-10(6-4-3-5-7-10)11-8(12)9(13)14/h3-6H,2,7H2,1H3,(H,11,12)(H,13,14)
InChIKeyNZJUQMGQJHSPNE-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.85
Rot. Bonds2

About 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid

2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid (PubChem CID 175514210) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid
PubChem CID175514210
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid
SMILESCCC1(NC(=O)C(=O)O)C=CC=CC1
InChIInChI=1S/C10H13NO3/c1-2-10(6-4-3-5-7-10)11-8(12)9(13)14/h3-6H,2,7H2,1H3,(H,11,12)(H,13,14)
InChIKeyNZJUQMGQJHSPNE-UHFFFAOYSA-N
XLogP0.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid (CID 175514210) is 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid is CCC1(NC(=O)C(=O)O)C=CC=CC1.
What is the InChIKey of 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid?
The InChIKey is NZJUQMGQJHSPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-10(6-4-3-5-7-10)11-8(12)9(13)14/h3-6H,2,7H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid?
2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid has a molecular weight of 195.22 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 175514210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).