[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone

C14H18N2O5 — CID 107076788

IUPAC[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
SMILESCC(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1
InChIInChI=1S/C14H18N2O5/c1-9(17)10-4-6-15(7-5-10)14(19)11-2-3-12(16(20)21)13(18)8-11/h2-3,8-10,17-18H,4-7H2,1H3
InChIKeyKVSHJNRCNOBDBB-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.53
Rot. Bonds3

About [4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone

[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone (PubChem CID 107076788) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
PubChem CID107076788
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
SMILESCC(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1
InChIInChI=1S/C14H18N2O5/c1-9(17)10-4-6-15(7-5-10)14(19)11-2-3-12(16(20)21)13(18)8-11/h2-3,8-10,17-18H,4-7H2,1H3
InChIKeyKVSHJNRCNOBDBB-UHFFFAOYSA-N
XLogP1.53
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 103747814
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
(3-amino-4-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967044
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone?
The IUPAC name of [4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone (CID 107076788) is [4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone.
What is the SMILES notation for [4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone?
The canonical SMILES for [4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone is CC(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1.
What is the InChIKey of [4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone?
The InChIKey is KVSHJNRCNOBDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(17)10-4-6-15(7-5-10)14(19)11-2-3-12(16(20)21)13(18)8-11/h2-3,8-10,17-18H,4-7H2,1H3.
What are the key properties of [4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone?
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone has a molecular weight of 294.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone is sourced from PubChem (CID 107076788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).