2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone

C15H20N2O3 — CID 79538706

IUPAC2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)CC2CCCCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-11-6-7-12(9-14(11)17(19)20)15(18)10-13-5-3-2-4-8-16-13/h6-7,9,13,16H,2-5,8,10H2,1H3
InChIKeyZSONDKDYNVACHT-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.01
Rot. Bonds4

About 2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone

2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 79538706) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID79538706
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)CC2CCCCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-11-6-7-12(9-14(11)17(19)20)15(18)10-13-5-3-2-4-8-16-13/h6-7,9,13,16H,2-5,8,10H2,1H3
InChIKeyZSONDKDYNVACHT-UHFFFAOYSA-N
XLogP3.01
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346
1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol
CID 81466211
2-(azocan-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 114239619
2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 81467196
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-(3-aminophenyl)-2-piperidin-2-ylethanone
CID 84683969
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514180
1-(4-ethylsulfanylphenyl)-2-piperidin-2-ylethanone
CID 116917154
1-(2-methyl-5-propan-2-ylphenyl)-2-piperidin-2-ylethanone
CID 116917151
1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 116916982

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone (CID 79538706) is 2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone is Cc1ccc(C(=O)CC2CCCCCN2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is ZSONDKDYNVACHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-6-7-12(9-14(11)17(19)20)15(18)10-13-5-3-2-4-8-16-13/h6-7,9,13,16H,2-5,8,10H2,1H3.
What are the key properties of 2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 276.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 79538706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).