(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone

C13H16ClN3O3 — CID 79992842

IUPAC(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
SMILESCC1CC(N)CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16ClN3O3/c1-8-4-10(15)7-16(6-8)13(18)11-3-2-9(14)5-12(11)17(19)20/h2-3,5,8,10H,4,6-7,15H2,1H3
InChIKeyXQEIIKKHSATEHO-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.06
Rot. Bonds2

About (3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone

(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone (PubChem CID 79992842) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is (3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
PubChem CID79992842
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
SMILESCC1CC(N)CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16ClN3O3/c1-8-4-10(15)7-16(6-8)13(18)11-3-2-9(14)5-12(11)17(19)20/h2-3,5,8,10H,4,6-7,15H2,1H3
InChIKeyXQEIIKKHSATEHO-UHFFFAOYSA-N
XLogP2.06
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.06
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'}

Analyze (3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone 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

[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 79990736
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 114683265
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504806
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
2-[1-(4-chloro-2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681149
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 79992614
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
The IUPAC name of (3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone (CID 79992842) is (3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
The canonical SMILES for (3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone is CC1CC(N)CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of (3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
The InChIKey is XQEIIKKHSATEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-8-4-10(15)7-16(6-8)13(18)11-3-2-9(14)5-12(11)17(19)20/h2-3,5,8,10H,4,6-7,15H2,1H3.
What are the key properties of (3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone has a molecular weight of 297.74 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 79992842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).