N-(3-chloro-4-nitrophenyl)oxetan-3-amine

C9H9ClN2O3 — CID 82864147

IUPACN-(3-chloro-4-nitrophenyl)oxetan-3-amine
SMILESO=[N+]([O-])c1ccc(NC2COC2)cc1Cl
InChIInChI=1S/C9H9ClN2O3/c10-8-3-6(11-7-4-15-5-7)1-2-9(8)12(13)14/h1-3,7,11H,4-5H2
InChIKeyYTSNYLFMIWTLBP-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.06
Rot. Bonds3

About N-(3-chloro-4-nitrophenyl)oxetan-3-amine

N-(3-chloro-4-nitrophenyl)oxetan-3-amine (PubChem CID 82864147) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is N-(3-chloro-4-nitrophenyl)oxetan-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-nitrophenyl)oxetan-3-amine
PubChem CID82864147
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC NameN-(3-chloro-4-nitrophenyl)oxetan-3-amine
SMILESO=[N+]([O-])c1ccc(NC2COC2)cc1Cl
InChIInChI=1S/C9H9ClN2O3/c10-8-3-6(11-7-4-15-5-7)1-2-9(8)12(13)14/h1-3,7,11H,4-5H2
InChIKeyYTSNYLFMIWTLBP-UHFFFAOYSA-N
XLogP2.06
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.06
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'}

Analyze N-(3-chloro-4-nitrophenyl)oxetan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103562261
3-chloro-4-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 82864304
N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine
CID 82865046
N-(4-chloro-3-fluorophenyl)oxetan-3-amine
CID 63623661
N-(3-chloro-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 82863704
3-chloro-N-(1-cyclohexylethyl)-4-nitroaniline
CID 82864806
N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 82863100
N-(4-ethyl-3-nitrophenyl)oxolan-3-amine
CID 63335802
(6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 82863103
3-chloro-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 82865048
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
4-chloro-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 64594680

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-nitrophenyl)oxetan-3-amine?
The IUPAC name of N-(3-chloro-4-nitrophenyl)oxetan-3-amine (CID 82864147) is N-(3-chloro-4-nitrophenyl)oxetan-3-amine.
What is the SMILES notation for N-(3-chloro-4-nitrophenyl)oxetan-3-amine?
The canonical SMILES for N-(3-chloro-4-nitrophenyl)oxetan-3-amine is O=[N+]([O-])c1ccc(NC2COC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-nitrophenyl)oxetan-3-amine?
The InChIKey is YTSNYLFMIWTLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c10-8-3-6(11-7-4-15-5-7)1-2-9(8)12(13)14/h1-3,7,11H,4-5H2.
What are the key properties of N-(3-chloro-4-nitrophenyl)oxetan-3-amine?
N-(3-chloro-4-nitrophenyl)oxetan-3-amine has a molecular weight of 228.63 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-nitrophenyl)oxetan-3-amine is sourced from PubChem (CID 82864147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).