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

C14H17ClN2O4 — CID 106835760

IUPAC(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O4/c1-9(18)10-4-6-16(7-5-10)14(19)11-2-3-13(17(20)21)12(15)8-11/h2-3,8-10,18H,4-7H2,1H3
InChIKeyAMBCBUIONRZPCL-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.48
Rot. Bonds3

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

(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 106835760) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is (3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID106835760
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O4/c1-9(18)10-4-6-16(7-5-10)14(19)11-2-3-13(17(20)21)12(15)8-11/h2-3,8-10,18H,4-7H2,1H3
InChIKeyAMBCBUIONRZPCL-UHFFFAOYSA-N
XLogP2.48
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.48
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

[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 107076788
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
[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
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 103747814
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
(3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75509471
(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 82780556
1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511732

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (CID 106835760) is (3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is CC(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1.
What is the InChIKey of (3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is AMBCBUIONRZPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9(18)10-4-6-16(7-5-10)14(19)11-2-3-13(17(20)21)12(15)8-11/h2-3,8-10,18H,4-7H2,1H3.
What are the key properties of (3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 312.75 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 106835760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).