3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

C15H17ClN2O3 — CID 75616631

IUPAC3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCCN1C(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17ClN2O3/c1-11-4-2-3-9-17(11)15(19)8-6-12-5-7-13(16)14(10-12)18(20)21/h5-8,10-11H,2-4,9H2,1H3
InChIKeyFMDNPVYBFLWXAW-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.66
Rot. Bonds3

About 3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 75616631) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID75616631
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCCN1C(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17ClN2O3/c1-11-4-2-3-9-17(11)15(19)8-6-12-5-7-13(16)14(10-12)18(20)21/h5-8,10-11H,2-4,9H2,1H3
InChIKeyFMDNPVYBFLWXAW-UHFFFAOYSA-N
XLogP3.66
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 115342584
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 43010826
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 82153459
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 6016233
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770360
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (CID 75616631) is 3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is CC1CCCCN1C(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is FMDNPVYBFLWXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-11-4-2-3-9-17(11)15(19)8-6-12-5-7-13(16)14(10-12)18(20)21/h5-8,10-11H,2-4,9H2,1H3.
What are the key properties of 3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 308.76 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 75616631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).