[4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone

C13H16ClNO2 — CID 62986957

IUPAC[4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1ccc(CCl)cc1)N1CCCOCC1
InChIInChI=1S/C13H16ClNO2/c14-10-11-2-4-12(5-3-11)13(16)15-6-1-8-17-9-7-15/h2-5H,1,6-10H2
InChIKeyZGHLGDQSDCUWOK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.29
Rot. Bonds2

About [4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone

[4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 62986957) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is [4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone
PubChem CID62986957
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name[4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1ccc(CCl)cc1)N1CCCOCC1
InChIInChI=1S/C13H16ClNO2/c14-10-11-2-4-12(5-3-11)13(16)15-6-1-8-17-9-7-15/h2-5H,1,6-10H2
InChIKeyZGHLGDQSDCUWOK-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
[4-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone
CID 60635795
3-[4-(morpholine-4-carbonyl)phenyl]propanoic acid
CID 28760123
[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 43156245
[4-(2,2-dimethylpropyl)phenyl]-morpholin-4-ylmethanone
CID 58674996
[4-[(dimethylamino)methyl]phenyl]-morpholin-4-ylmethanone
CID 60699283
8-azaspiro[4.5]decan-8-yl-[4-(chloromethyl)phenyl]methanone
CID 63158833
[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622830
N-[(4-chlorophenyl)methyl]-4-(morpholine-4-carbonyl)benzamide
CID 109045422
(5-bromofuran-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62060856
methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate
CID 61042721
(6-fluoro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 63979575

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone (CID 62986957) is [4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone is O=C(c1ccc(CCl)cc1)N1CCCOCC1.
What is the InChIKey of [4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is ZGHLGDQSDCUWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-10-11-2-4-12(5-3-11)13(16)15-6-1-8-17-9-7-15/h2-5H,1,6-10H2.
What are the key properties of [4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
[4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 253.73 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62986957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).