(2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone

C12H17ClN3O+ — CID 2353198

IUPAC(2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone
SMILESC[NH+]1CCCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C12H16ClN3O/c1-15-6-3-7-16(9-8-15)12(17)10-4-2-5-14-11(10)13/h2,4-5H,3,6-9H2,1H3/p+1
InChIKeyFBDCRVUARSZBNE-UHFFFAOYSA-O
MW254.74 g/mol
LogP0.10
Rot. Bonds1

About (2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone

(2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone (PubChem CID 2353198) has the molecular formula C12H17ClN3O+ and a molecular weight of 254.74 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone
PubChem CID2353198
Molecular FormulaC12H17ClN3O+
Molecular Weight254.74 g/mol
Exact Mass254.11
IUPAC Name(2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone
SMILESC[NH+]1CCCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C12H16ClN3O/c1-15-6-3-7-16(9-8-15)12(17)10-4-2-5-14-11(10)13/h2,4-5H,3,6-9H2,1H3/p+1
InChIKeyFBDCRVUARSZBNE-UHFFFAOYSA-O
XLogP0.10
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone with MolForge

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Related Compounds

1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 60637351
4-(2-chloropyridine-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33006202
4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102848032
(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60715997
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
(2-chloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668646
(2-chloro-3-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 43430237
(2-chloro-3-pyridinyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812646
(2-chloro-3-pyridinyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392246
(2-chloro-3-pyridinyl)-(1,3-thiazolidin-3-yl)methanone
CID 150421157
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 60708067
(2-chloro-3-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611734

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone (CID 2353198) is (2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone is C[NH+]1CCCN(C(=O)c2cccnc2Cl)CC1.
What is the InChIKey of (2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone?
The InChIKey is FBDCRVUARSZBNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16ClN3O/c1-15-6-3-7-16(9-8-15)12(17)10-4-2-5-14-11(10)13/h2,4-5H,3,6-9H2,1H3/p+1.
What are the key properties of (2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone?
(2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone has a molecular weight of 254.74 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone is sourced from PubChem (CID 2353198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).