2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate

C9H11NO4 — CID 175303338

IUPAC2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate
SMILESNC(C(=O)O)C1C=CC=CC1=C=O.O
InChIInChI=1S/C9H9NO3.H2O/c10-8(9(12)13)7-4-2-1-3-6(7)5-11;/h1-4,7-8H,10H2,(H,12,13);1H2
InChIKeyQFYBIKOZCURFFO-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.93
Rot. Bonds2

About 2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate

2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate (PubChem CID 175303338) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate.

Molecular Properties

Compound Name2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate
PubChem CID175303338
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate
SMILESNC(C(=O)O)C1C=CC=CC1=C=O.O
InChIInChI=1S/C9H9NO3.H2O/c10-8(9(12)13)7-4-2-1-3-6(7)5-11;/h1-4,7-8H,10H2,(H,12,13);1H2
InChIKeyQFYBIKOZCURFFO-UHFFFAOYSA-N
XLogP-0.93
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate?
The IUPAC name of 2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate (CID 175303338) is 2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate.
What is the SMILES notation for 2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate?
The canonical SMILES for 2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate is NC(C(=O)O)C1C=CC=CC1=C=O.O.
What is the InChIKey of 2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate?
The InChIKey is QFYBIKOZCURFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3.H2O/c10-8(9(12)13)7-4-2-1-3-6(7)5-11;/h1-4,7-8H,10H2,(H,12,13);1H2.
What are the key properties of 2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate?
2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate has a molecular weight of 197.19 g/mol, XLogP of -0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate is sourced from PubChem (CID 175303338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).