N-(2-chloro-4-nitrophenyl)oxepan-4-amine

C12H15ClN2O3 — CID 65081631

IUPACN-(2-chloro-4-nitrophenyl)oxepan-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCOCC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c13-11-8-10(15(16)17)3-4-12(11)14-9-2-1-6-18-7-5-9/h3-4,8-9,14H,1-2,5-7H2
InChIKeyIYMNUNZABGFBES-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.23
Rot. Bonds3

About N-(2-chloro-4-nitrophenyl)oxepan-4-amine

N-(2-chloro-4-nitrophenyl)oxepan-4-amine (PubChem CID 65081631) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)oxepan-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)oxepan-4-amine
PubChem CID65081631
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC NameN-(2-chloro-4-nitrophenyl)oxepan-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCOCC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c13-11-8-10(15(16)17)3-4-12(11)14-9-2-1-6-18-7-5-9/h3-4,8-9,14H,1-2,5-7H2
InChIKeyIYMNUNZABGFBES-UHFFFAOYSA-N
XLogP3.23
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)oxepan-4-amine
CID 65081486
N-(2-chloro-4-nitrophenyl)piperidin-4-amine
CID 43345822
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826236
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230646
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-(2-chlorophenyl)oxepan-4-amine
CID 65076772
4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
N-(2-chloro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 82727218
2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
CID 80706096
2-chloro-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561196

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)oxepan-4-amine?
The IUPAC name of N-(2-chloro-4-nitrophenyl)oxepan-4-amine (CID 65081631) is N-(2-chloro-4-nitrophenyl)oxepan-4-amine.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)oxepan-4-amine?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)oxepan-4-amine is O=[N+]([O-])c1ccc(NC2CCCOCC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)oxepan-4-amine?
The InChIKey is IYMNUNZABGFBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-11-8-10(15(16)17)3-4-12(11)14-9-2-1-6-18-7-5-9/h3-4,8-9,14H,1-2,5-7H2.
What are the key properties of N-(2-chloro-4-nitrophenyl)oxepan-4-amine?
N-(2-chloro-4-nitrophenyl)oxepan-4-amine has a molecular weight of 270.72 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)oxepan-4-amine is sourced from PubChem (CID 65081631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).