(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone

C13H16Cl2N2O — CID 113228669

IUPAC(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H16Cl2N2O/c1-9-3-2-7-17(8-6-9)13(18)10-4-5-11(14)16-12(10)15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyCDUCEFTUAOHZSG-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.65
Rot. Bonds1

About (2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone

(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone (PubChem CID 113228669) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is (2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
PubChem CID113228669
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H16Cl2N2O/c1-9-3-2-7-17(8-6-9)13(18)10-4-5-11(14)16-12(10)15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyCDUCEFTUAOHZSG-UHFFFAOYSA-N
XLogP3.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 55209897
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
(4-cyclopropylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone
CID 106993357
(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 103989224
(2,6-dichloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106994520
(3,6-dichloro-2-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 43179258
(6-chloro-2-methyl-3-pyridinyl)-piperidin-1-ylmethanone
CID 168678066
(2,6-dichloro-3-pyridinyl)-(2,5-dimethylpiperidin-1-yl)methanone
CID 103714430
(3-hydroxynaphthalen-2-yl)-(4-methylazepan-1-yl)methanone
CID 62045780
4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride
CID 65397242
(2-chlorofuran-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 106685117
(2,6-dichloro-3-pyridinyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 106993810

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone (CID 113228669) is (2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2ccc(Cl)nc2Cl)CC1.
What is the InChIKey of (2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is CDUCEFTUAOHZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-9-3-2-7-17(8-6-9)13(18)10-4-5-11(14)16-12(10)15/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of (2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone?
(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 287.19 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 113228669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).