(3-oxocyclohexanecarbonyl)oxycarbamic acid

C8H11NO5 — CID 88691017

IUPAC(3-oxocyclohexanecarbonyl)oxycarbamic acid
SMILESO=C1CCCC(C(=O)ONC(=O)O)C1
InChIInChI=1S/C8H11NO5/c10-6-3-1-2-5(4-6)7(11)14-9-8(12)13/h5,9H,1-4H2,(H,12,13)
InChIKeyLHNYWRWNVCTWOR-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.47
Rot. Bonds1

About (3-oxocyclohexanecarbonyl)oxycarbamic acid

(3-oxocyclohexanecarbonyl)oxycarbamic acid (PubChem CID 88691017) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is (3-oxocyclohexanecarbonyl)oxycarbamic acid.

Molecular Properties

Compound Name(3-oxocyclohexanecarbonyl)oxycarbamic acid
PubChem CID88691017
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name(3-oxocyclohexanecarbonyl)oxycarbamic acid
SMILESO=C1CCCC(C(=O)ONC(=O)O)C1
InChIInChI=1S/C8H11NO5/c10-6-3-1-2-5(4-6)7(11)14-9-8(12)13/h5,9H,1-4H2,(H,12,13)
InChIKeyLHNYWRWNVCTWOR-UHFFFAOYSA-N
XLogP0.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
(1S)-3-oxocyclohexane-1-carboxamide
CID 124538181
3-oxocyclohexane-1-carboxamide
CID 55290192
(1S)-3-oxocyclooctane-1-carboxylic acid
CID 100621947
(3R)-3-(cyclohexanecarbonyl)cyclohexan-1-one
CID 146165342
3-(1-ethoxyethenyl)cyclohexan-1-one
CID 130027305
(3-oxocyclohexyl)carbamic acid
CID 68660976
2-(3-oxocyclohexyl)-2-sulfonylacetic acid
CID 142757655
methyl 4-oxocycloheptane-1-carboxylate
CID 11116477
3-(1-cyclopentylethenyl)cyclohexan-1-one
CID 71345837
(1R)-N-methoxy-N-methyl-3-oxocyclohexane-1-carboxamide
CID 171777664
N-methoxy-N-methyl-3-oxocyclohexane-1-carboxamide
CID 172509097

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexanecarbonyl)oxycarbamic acid?
The IUPAC name of (3-oxocyclohexanecarbonyl)oxycarbamic acid (CID 88691017) is (3-oxocyclohexanecarbonyl)oxycarbamic acid.
What is the SMILES notation for (3-oxocyclohexanecarbonyl)oxycarbamic acid?
The canonical SMILES for (3-oxocyclohexanecarbonyl)oxycarbamic acid is O=C1CCCC(C(=O)ONC(=O)O)C1.
What is the InChIKey of (3-oxocyclohexanecarbonyl)oxycarbamic acid?
The InChIKey is LHNYWRWNVCTWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c10-6-3-1-2-5(4-6)7(11)14-9-8(12)13/h5,9H,1-4H2,(H,12,13).
What are the key properties of (3-oxocyclohexanecarbonyl)oxycarbamic acid?
(3-oxocyclohexanecarbonyl)oxycarbamic acid has a molecular weight of 201.18 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexanecarbonyl)oxycarbamic acid is sourced from PubChem (CID 88691017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).