4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione

C10H11NO3 — CID 176946248

IUPAC4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(=O)C(N)CC1=CC(=O)C(=O)C=C1
InChIInChI=1S/C10H11NO3/c1-6(12)8(11)4-7-2-3-9(13)10(14)5-7/h2-3,5,8H,4,11H2,1H3
InChIKeyUSCIPLFPNSBXFI-UHFFFAOYSA-N
MW193.20 g/mol
LogP-0.07
Rot. Bonds3

About 4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione

4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 176946248) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione
PubChem CID176946248
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(=O)C(N)CC1=CC(=O)C(=O)C=C1
InChIInChI=1S/C10H11NO3/c1-6(12)8(11)4-7-2-3-9(13)10(14)5-7/h2-3,5,8H,4,11H2,1H3
InChIKeyUSCIPLFPNSBXFI-UHFFFAOYSA-N
XLogP-0.07
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
CID 89338685
(3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane
CID 142994201
2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid
CID 175482378
(2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione
CID 70268504
(3S)-3-amino-4-(2-ethylphenyl)butan-2-one
CID 177035778
N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide
CID 158938253
(3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid
CID 53481441
3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one
CID 177242205
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one
CID 163727286
(3R)-3-amino-4-(4-isocyanophenyl)butan-2-one
CID 59654119

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione (CID 176946248) is 4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione is CC(=O)C(N)CC1=CC(=O)C(=O)C=C1.
What is the InChIKey of 4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is USCIPLFPNSBXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-6(12)8(11)4-7-2-3-9(13)10(14)5-7/h2-3,5,8H,4,11H2,1H3.
What are the key properties of 4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione?
4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 193.20 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 176946248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).