(3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone

C14H16Cl2N2O3 — CID 62331028

IUPAC(3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)C(C)C1
InChIInChI=1S/C14H16Cl2N2O3/c1-8-3-4-17(9(2)5-8)14(19)10-6-11(15)13(16)12(7-10)18(20)21/h6-9H,3-5H2,1-2H3
InChIKeyYXGKNHAEMVQZHU-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.16
Rot. Bonds2

About (3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone

(3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone (PubChem CID 62331028) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is (3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone
PubChem CID62331028
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name(3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)C(C)C1
InChIInChI=1S/C14H16Cl2N2O3/c1-8-3-4-17(9(2)5-8)14(19)10-6-11(15)13(16)12(7-10)18(20)21/h6-9H,3-5H2,1-2H3
InChIKeyYXGKNHAEMVQZHU-UHFFFAOYSA-N
XLogP4.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608083
(5,6-dichloro-3-pyridinyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 62330677
(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61053029
(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958545
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
(5-amino-2,3-dichlorophenyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 107185001
(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62160321
3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 115649173
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975
3,4-dichloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 43216446
3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
CID 106027973
4-(2,4-dimethylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 62331984

Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone?
The IUPAC name of (3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone (CID 62331028) is (3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for (3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)C(C)C1.
What is the InChIKey of (3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone?
The InChIKey is YXGKNHAEMVQZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-8-3-4-17(9(2)5-8)14(19)10-6-11(15)13(16)12(7-10)18(20)21/h6-9H,3-5H2,1-2H3.
What are the key properties of (3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone?
(3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone has a molecular weight of 331.20 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 62331028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).