[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone

C14H17ClN2O3 — CID 116639176

IUPAC[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCCCC1CCl
InChIInChI=1S/C14H17ClN2O3/c15-10-11-6-2-1-5-9-16(11)14(18)12-7-3-4-8-13(12)17(19)20/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyXZOHRAFGTJDNCV-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.22
Rot. Bonds3

About [2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone

[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone (PubChem CID 116639176) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
PubChem CID116639176
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCCCC1CCl
InChIInChI=1S/C14H17ClN2O3/c15-10-11-6-2-1-5-9-16(11)14(18)12-7-3-4-8-13(12)17(19)20/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyXZOHRAFGTJDNCV-UHFFFAOYSA-N
XLogP3.22
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258
[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 116639174
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
CID 116639192
[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
CID 116639124
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
[2-(chloromethyl)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
[2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63394257
(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone
CID 115642385

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone (CID 116639176) is [2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is XZOHRAFGTJDNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-10-11-6-2-1-5-9-16(11)14(18)12-7-3-4-8-13(12)17(19)20/h3-4,7-8,11H,1-2,5-6,9-10H2.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone?
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 296.75 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 116639176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).