4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one

C12H14ClN3O2 — CID 102848032

IUPAC4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cccnc2Cl)CC1=O
InChIInChI=1S/C12H14ClN3O2/c1-15-6-3-7-16(8-10(15)17)12(18)9-4-2-5-14-11(9)13/h2,4-5H,3,6-8H2,1H3
InChIKeyOTJWPKNBRYEWRT-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.04
Rot. Bonds1

About 4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one

4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102848032) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102848032
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cccnc2Cl)CC1=O
InChIInChI=1S/C12H14ClN3O2/c1-15-6-3-7-16(8-10(15)17)12(18)9-4-2-5-14-11(9)13/h2,4-5H,3,6-8H2,1H3
InChIKeyOTJWPKNBRYEWRT-UHFFFAOYSA-N
XLogP1.04
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888142
1-methyl-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-one
CID 29149627
4-(2-chloro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 25269445
4-(3-aminothieno[3,2-b]pyridine-2-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102893030
(2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone
CID 2353198
4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 107523333
4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 102891640
(2-chloro-3-pyridinyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 61053366
4-(4-aminopyridine-2-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102892425
1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 60637351
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
(2-chloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668646

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one (CID 102848032) is 4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2cccnc2Cl)CC1=O.
What is the InChIKey of 4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is OTJWPKNBRYEWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-15-6-3-7-16(8-10(15)17)12(18)9-4-2-5-14-11(9)13/h2,4-5H,3,6-8H2,1H3.
What are the key properties of 4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one?
4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 267.72 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102848032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).