4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane

C12H15ClN2O3 — CID 114057867

IUPAC4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane
SMILESO=[N+]([O-])c1ccc(N2CCCOCC2)cc1CCl
InChIInChI=1S/C12H15ClN2O3/c13-9-10-8-11(2-3-12(10)15(16)17)14-4-1-6-18-7-5-14/h2-3,8H,1,4-7,9H2
InChIKeyKRFZETCBBJMVIU-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.56
Rot. Bonds3

About 4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane

4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane (PubChem CID 114057867) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane
PubChem CID114057867
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane
SMILESO=[N+]([O-])c1ccc(N2CCCOCC2)cc1CCl
InChIInChI=1S/C12H15ClN2O3/c13-9-10-8-11(2-3-12(10)15(16)17)14-4-1-6-18-7-5-14/h2-3,8H,1,4-7,9H2
InChIKeyKRFZETCBBJMVIU-UHFFFAOYSA-N
XLogP2.56
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

4-(3-benzyl-4-nitrophenyl)morpholine
CID 58425611
1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 114057879
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide
CID 169367449
4-(4-iodo-3-nitrophenyl)morpholine
CID 121330336
N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576
N-(2-morpholin-4-ylethyl)-2-nitro-5-pyrrolidin-1-ylaniline
CID 2915968
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
4-(4-ethenyl-3-nitrophenyl)morpholine
CID 141147402
4-(2-nitro-5-piperazin-1-ylphenyl)morpholine;hydrochloride
CID 17354179
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
CID 2870795
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane?
The IUPAC name of 4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane (CID 114057867) is 4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane.
What is the SMILES notation for 4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane?
The canonical SMILES for 4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane is O=[N+]([O-])c1ccc(N2CCCOCC2)cc1CCl.
What is the InChIKey of 4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane?
The InChIKey is KRFZETCBBJMVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-9-10-8-11(2-3-12(10)15(16)17)14-4-1-6-18-7-5-14/h2-3,8H,1,4-7,9H2.
What are the key properties of 4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane?
4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane has a molecular weight of 270.72 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane is sourced from PubChem (CID 114057867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).