3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one

C12H13N2O3- — CID 163137695

IUPAC3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one
SMILESO=C1C=C(Nc2cccc(N([O-])O)c2)CCC1
InChIInChI=1S/C12H13N2O3/c15-12-6-2-4-10(8-12)13-9-3-1-5-11(7-9)14(16)17/h1,3,5,7-8,13,16H,2,4,6H2/q-1
InChIKeyYCURQYNKXLEIJC-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.43
Rot. Bonds3

About 3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one

3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one (PubChem CID 163137695) has the molecular formula C12H13N2O3- and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one
PubChem CID163137695
Molecular FormulaC12H13N2O3-
Molecular Weight233.25 g/mol
Exact Mass233.09
IUPAC Name3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one
SMILESO=C1C=C(Nc2cccc(N([O-])O)c2)CCC1
InChIInChI=1S/C12H13N2O3/c15-12-6-2-4-10(8-12)13-9-3-1-5-11(7-9)14(16)17/h1,3,5,7-8,13,16H,2,4,6H2/q-1
InChIKeyYCURQYNKXLEIJC-UHFFFAOYSA-N
XLogP2.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(naphthalen-2-ylamino)cyclohex-2-en-1-one
CID 823121
3-[4-(dimethylamino)anilino]cyclohex-2-en-1-one
CID 2748625
(1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
CID 163152070
3,3,3-trifluoro-N-[3-[hydroxy(oxido)amino]phenyl]-2-(trifluoromethyl)propanamide
CID 163164985
3-[hydroxy(oxido)amino]benzohydrazide
CID 163158257
(2S,3R,4R,5R)-2-[3-[hydroxy(oxido)amino]anilino]oxane-3,4,5-triol
CID 163181390
1-[[3-[hydroxy(oxido)amino]benzoyl]amino]-3-phenylurea
CID 163182175
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-[3-[hydroxy(oxido)amino]phenyl]propanamide
CID 163160634
methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate
CID 20844014
3-[hydroxy(oxido)amino]benzenesulfonyl chloride
CID 155625333
N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide
CID 171576970
2-[3-(dimethylamino)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136780088

Frequently Asked Questions

What is the IUPAC name of 3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one?
The IUPAC name of 3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one (CID 163137695) is 3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one?
The canonical SMILES for 3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one is O=C1C=C(Nc2cccc(N([O-])O)c2)CCC1.
What is the InChIKey of 3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one?
The InChIKey is YCURQYNKXLEIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O3/c15-12-6-2-4-10(8-12)13-9-3-1-5-11(7-9)14(16)17/h1,3,5,7-8,13,16H,2,4,6H2/q-1.
What are the key properties of 3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one?
3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one has a molecular weight of 233.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[hydroxy(oxido)amino]anilino]cyclohex-2-en-1-one is sourced from PubChem (CID 163137695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).