[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone

C15H19ClN2O3 — CID 116639174

IUPAC[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCCCCC1CCl
InChIInChI=1S/C15H19ClN2O3/c1-11-6-5-8-13(18(20)21)14(11)15(19)17-9-4-2-3-7-12(17)10-16/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyKKERNAUZIFZKRV-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.53
Rot. Bonds3

About [2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone

[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone (PubChem CID 116639174) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone
PubChem CID116639174
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCCCCC1CCl
InChIInChI=1S/C15H19ClN2O3/c1-11-6-5-8-13(18(20)21)14(11)15(19)17-9-4-2-3-7-12(17)10-16/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyKKERNAUZIFZKRV-UHFFFAOYSA-N
XLogP3.53
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.53
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)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63394257
[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115316370
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
[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-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 63659673
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 102775940
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone (CID 116639174) is [2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone is Cc1cccc([N+](=O)[O-])c1C(=O)N1CCCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The InChIKey is KKERNAUZIFZKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-11-6-5-8-13(18(20)21)14(11)15(19)17-9-4-2-3-7-12(17)10-16/h5-6,8,12H,2-4,7,9-10H2,1H3.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone?
[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone has a molecular weight of 310.78 g/mol, XLogP of 3.53, 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-methyl-6-nitrophenyl)methanone is sourced from PubChem (CID 116639174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).