2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid

C10H10N2O5 — CID 132534577

IUPAC2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid
SMILESCC(=O)NC1=CC(=O)C(NCC(=O)O)=CC1=O
InChIInChI=1S/C10H10N2O5/c1-5(13)12-7-3-8(14)6(2-9(7)15)11-4-10(16)17/h2-3,11H,4H2,1H3,(H,12,13)(H,16,17)
InChIKeyWNYPVNUCWDXFCM-UHFFFAOYSA-N
MW238.20 g/mol
LogP-1.28
Rot. Bonds4

About 2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid

2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid (PubChem CID 132534577) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid
PubChem CID132534577
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid
SMILESCC(=O)NC1=CC(=O)C(NCC(=O)O)=CC1=O
InChIInChI=1S/C10H10N2O5/c1-5(13)12-7-3-8(14)6(2-9(7)15)11-4-10(16)17/h2-3,11H,4H2,1H3,(H,12,13)(H,16,17)
InChIKeyWNYPVNUCWDXFCM-UHFFFAOYSA-N
XLogP-1.28
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate
CID 21238380
N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
CID 101095460
N-(4-amino-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
CID 89320477
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
acetic acid;2-(methylamino)acetic acid;hydrochloride
CID 175814276
2-[[2-(4-acetamidophenyl)-2-hydroxyethyl]amino]acetic acid
CID 82314595
2-[[1-(4-acetamidophenyl)-1-hydroxybutan-2-yl]amino]acetic acid
CID 82314656
N-(3,5-diacetamidophenyl)acetamide
CID 12731559
N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide
CID 130011072
2-[4-(dimethylcarbamoyl)anilino]acetic acid
CID 58044865
bis(2-acetamidoacetic acid);copper;trihydrate
CID 57404078
2-[(2-methylpyrimidin-5-yl)amino]acetic acid
CID 84652587

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid?
The IUPAC name of 2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid (CID 132534577) is 2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid?
The canonical SMILES for 2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid is CC(=O)NC1=CC(=O)C(NCC(=O)O)=CC1=O.
What is the InChIKey of 2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid?
The InChIKey is WNYPVNUCWDXFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-5(13)12-7-3-8(14)6(2-9(7)15)11-4-10(16)17/h2-3,11H,4H2,1H3,(H,12,13)(H,16,17).
What are the key properties of 2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid?
2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid has a molecular weight of 238.20 g/mol, XLogP of -1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]acetic acid is sourced from PubChem (CID 132534577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).