(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone

C14H18N2O4 — CID 102741873

IUPAC(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N2O4/c1-14(2)6-3-7-15(9-14)13(18)11-8-10(17)4-5-12(11)16(19)20/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyYJKXCHMXWSNXIV-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.56
Rot. Bonds2

About (3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone

(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone (PubChem CID 102741873) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
PubChem CID102741873
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N2O4/c1-14(2)6-3-7-15(9-14)13(18)11-8-10(17)4-5-12(11)16(19)20/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyYJKXCHMXWSNXIV-UHFFFAOYSA-N
XLogP2.56
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 82780227
(3,3-dimethylpiperidin-1-yl)-(2-hydrazinyl-3-nitrophenyl)methanone
CID 115937192
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745577
(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 107188936
(5-hydroxy-2-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 102740295
(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107723207
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
(2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103892619
1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one
CID 102741784
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 113251152
3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119258913

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone?
The IUPAC name of (3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone (CID 102741873) is (3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone.
What is the SMILES notation for (3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone?
The canonical SMILES for (3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone is CC1(C)CCCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1.
What is the InChIKey of (3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone?
The InChIKey is YJKXCHMXWSNXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2)6-3-7-15(9-14)13(18)11-8-10(17)4-5-12(11)16(19)20/h4-5,8,17H,3,6-7,9H2,1-2H3.
What are the key properties of (3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone?
(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone has a molecular weight of 278.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone is sourced from PubChem (CID 102741873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).