1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one

C11H12ClN3O2 — CID 60708067

IUPAC1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccnc2Cl)CCN1
InChIInChI=1S/C11H12ClN3O2/c12-10-8(2-1-4-14-10)11(17)15-6-3-9(16)13-5-7-15/h1-2,4H,3,5-7H2,(H,13,16)
InChIKeyHRZSGNYEVFYODV-UHFFFAOYSA-N
MW253.69 g/mol
LogP0.70
Rot. Bonds1

About 1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one

1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 60708067) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
PubChem CID60708067
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccnc2Cl)CCN1
InChIInChI=1S/C11H12ClN3O2/c12-10-8(2-1-4-14-10)11(17)15-6-3-9(16)13-5-7-15/h1-2,4H,3,5-7H2,(H,13,16)
InChIKeyHRZSGNYEVFYODV-UHFFFAOYSA-N
XLogP0.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 114037699
1-(2-chlorofuran-3-carbonyl)-1,4-diazepan-5-one
CID 106686783
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
(2-chloro-3-pyridinyl)-(3-methylpiperazin-1-yl)methanone
CID 71639387
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
CID 62046592
4-(2-bromopyridine-3-carbonyl)piperazin-2-one
CID 103753853
(2-chloro-3-pyridinyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 61053366
1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one
CID 63004443
5-(2-chloropyridine-3-carbonyl)-5,8-diazaspiro[3.6]decan-9-one
CID 166407470
1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 60637351
(2-chloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668646
1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
CID 60707925

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one (CID 60708067) is 1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cccnc2Cl)CCN1.
What is the InChIKey of 1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is HRZSGNYEVFYODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c12-10-8(2-1-4-14-10)11(17)15-6-3-9(16)13-5-7-15/h1-2,4H,3,5-7H2,(H,13,16).
What are the key properties of 1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one?
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 253.69 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 60708067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).