[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone

C15H19ClN2O3 — CID 116639277

IUPAC[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCCCC2CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19ClN2O3/c1-11-9-12(6-7-14(11)18(20)21)15(19)17-8-4-2-3-5-13(17)10-16/h6-7,9,13H,2-5,8,10H2,1H3
InChIKeyCZSVOOLXZZMMNR-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.53
Rot. Bonds3

About [2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone

[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 116639277) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
PubChem CID116639277
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCCCC2CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19ClN2O3/c1-11-9-12(6-7-14(11)18(20)21)15(19)17-8-4-2-3-5-13(17)10-16/h6-7,9,13H,2-5,8,10H2,1H3
InChIKeyCZSVOOLXZZMMNR-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)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624
[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 116639245
[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 116639174
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637891
[2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63394257
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
(4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634438
[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 116639152

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone (CID 116639277) is [2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCCCCC2CCl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is CZSVOOLXZZMMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-11-9-12(6-7-14(11)18(20)21)15(19)17-8-4-2-3-5-13(17)10-16/h6-7,9,13H,2-5,8,10H2,1H3.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone?
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-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]-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 116639277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).