7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one

C12H18ClN3O — CID 116551499

IUPAC7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one
SMILESNCCCCCCC(=O)c1cc(Cl)cnc1N
InChIInChI=1S/C12H18ClN3O/c13-9-7-10(12(15)16-8-9)11(17)5-3-1-2-4-6-14/h7-8H,1-6,14H2,(H2,15,16)
InChIKeyJCTBBMIMFIJMCR-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.41
Rot. Bonds7

About 7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one

7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one (PubChem CID 116551499) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one
PubChem CID116551499
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one
SMILESNCCCCCCC(=O)c1cc(Cl)cnc1N
InChIInChI=1S/C12H18ClN3O/c13-9-7-10(12(15)16-8-9)11(17)5-3-1-2-4-6-14/h7-8H,1-6,14H2,(H2,15,16)
InChIKeyJCTBBMIMFIJMCR-UHFFFAOYSA-N
XLogP2.41
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(2-amino-5-chloro-3-pyridinyl)butan-1-one
CID 116553290
7-amino-1-(2,5-dichlorophenyl)heptan-1-one
CID 116551494
1-(2-amino-5-chloro-3-pyridinyl)-3-(3-aminophenyl)propan-1-one
CID 116603375
1-(2-amino-5-chloro-3-pyridinyl)-2-ethylsulfanylethanone
CID 65131200
1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone
CID 65133698
1-(2-amino-5-chloro-3-pyridinyl)-2-(cyclopropylmethylamino)ethanone
CID 116557644
1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopentylsulfanylethanone
CID 65138738
1-(2-amino-5-chloro-3-pyridinyl)-2-methylprop-2-en-1-one
CID 103446437
1-(2-amino-5-chloro-3-pyridinyl)-2-chloro-2,2-difluoroethanone
CID 112574914
(2-amino-5-chloro-3-pyridinyl)-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone
CID 116585485
2-amino-1-(2-amino-5-chloro-3-pyridinyl)hexan-1-one
CID 116556739
7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
CID 116551392

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one?
The IUPAC name of 7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one (CID 116551499) is 7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one?
The canonical SMILES for 7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one is NCCCCCCC(=O)c1cc(Cl)cnc1N.
What is the InChIKey of 7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one?
The InChIKey is JCTBBMIMFIJMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c13-9-7-10(12(15)16-8-9)11(17)5-3-1-2-4-6-14/h7-8H,1-6,14H2,(H2,15,16).
What are the key properties of 7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one?
7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one has a molecular weight of 255.75 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one is sourced from PubChem (CID 116551499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).