2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid

C9H12N2O3 — CID 19108299

IUPAC2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid
SMILESNC1C=CC(C(=O)NCC(=O)O)=CC1
InChIInChI=1S/C9H12N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-3,7H,4-5,10H2,(H,11,14)(H,12,13)
InChIKeyUOJDHSHOFAJFHI-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.60
Rot. Bonds3

About 2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid

2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid (PubChem CID 19108299) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid
PubChem CID19108299
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid
SMILESNC1C=CC(C(=O)NCC(=O)O)=CC1
InChIInChI=1S/C9H12N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-3,7H,4-5,10H2,(H,11,14)(H,12,13)
InChIKeyUOJDHSHOFAJFHI-UHFFFAOYSA-N
XLogP-0.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid (CID 19108299) is 2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid is NC1C=CC(C(=O)NCC(=O)O)=CC1.
What is the InChIKey of 2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid?
The InChIKey is UOJDHSHOFAJFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-3,7H,4-5,10H2,(H,11,14)(H,12,13).
What are the key properties of 2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid?
2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid has a molecular weight of 196.21 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 19108299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).