azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone

C13H16ClN3O3 — CID 103732324

IUPACazocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
SMILESO=C(c1cc(Cl)ncc1[N+](=O)[O-])N1CCCCCCC1
InChIInChI=1S/C13H16ClN3O3/c14-12-8-10(11(9-15-12)17(19)20)13(18)16-6-4-2-1-3-5-7-16/h8-9H,1-7H2
InChIKeyUEVYBNXFAWBCOF-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.05
Rot. Bonds2

About azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone

azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone (PubChem CID 103732324) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
PubChem CID103732324
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Nameazocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
SMILESO=C(c1cc(Cl)ncc1[N+](=O)[O-])N1CCCCCCC1
InChIInChI=1S/C13H16ClN3O3/c14-12-8-10(11(9-15-12)17(19)20)13(18)16-6-4-2-1-3-5-7-16/h8-9H,1-7H2
InChIKeyUEVYBNXFAWBCOF-UHFFFAOYSA-N
XLogP3.05
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-5-nitro-4-pyridinyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113356775
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 113251152
methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate
CID 103733033
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 103734032
4-(2-chloro-5-nitropyridine-4-carbonyl)piperazin-2-one
CID 103731995
(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 103733728
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103733605
(2,5-dichloro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 114917004
(2-chloro-5-nitro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955468
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 103730924

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone?
The IUPAC name of azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone (CID 103732324) is azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone.
What is the SMILES notation for azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone?
The canonical SMILES for azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone is O=C(c1cc(Cl)ncc1[N+](=O)[O-])N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone?
The InChIKey is UEVYBNXFAWBCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-12-8-10(11(9-15-12)17(19)20)13(18)16-6-4-2-1-3-5-7-16/h8-9H,1-7H2.
What are the key properties of azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone?
azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone has a molecular weight of 297.74 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone is sourced from PubChem (CID 103732324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).