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

C14H16Cl2N2O3 — CID 61053029

IUPAC(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-2-9-3-5-17(6-4-9)14(19)10-7-11(15)13(16)12(8-10)18(20)21/h7-9H,2-6H2,1H3
InChIKeySRNUURYHMWGIJL-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.16
Rot. Bonds3

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

(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone (PubChem CID 61053029) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is (3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
PubChem CID61053029
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-2-9-3-5-17(6-4-9)14(19)10-7-11(15)13(16)12(8-10)18(20)21/h7-9H,2-6H2,1H3
InChIKeySRNUURYHMWGIJL-UHFFFAOYSA-N
XLogP4.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958545
(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62059401
(3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 62331028
1-(4-chloro-3-methoxy-5-nitrobenzoyl)piperidine-4-carboxamide
CID 156695356
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
CID 81294355
(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62160321
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
(4-amino-3,5-dichlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112548037
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693
(4-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63188938
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709

Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone?
The IUPAC name of (3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone (CID 61053029) is (3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for (3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone?
The canonical SMILES for (3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone is CCC1CCN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone?
The InChIKey is SRNUURYHMWGIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-2-9-3-5-17(6-4-9)14(19)10-7-11(15)13(16)12(8-10)18(20)21/h7-9H,2-6H2,1H3.
What are the key properties of (3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone?
(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone has a molecular weight of 331.20 g/mol, XLogP of 4.16, 3 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)-(4-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 61053029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).