4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline

C16H15ClN2O2 — CID 43686373

IUPAC4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NC1CC(c2ccccc2)C1
InChIInChI=1S/C16H15ClN2O2/c17-13-6-7-15(16(10-13)19(20)21)18-14-8-12(9-14)11-4-2-1-3-5-11/h1-7,10,12,14,18H,8-9H2
InChIKeyVOCZEDXYOWVEIU-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.61
Rot. Bonds4

About 4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline

4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline (PubChem CID 43686373) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline.

Molecular Properties

Compound Name4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline
PubChem CID43686373
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NC1CC(c2ccccc2)C1
InChIInChI=1S/C16H15ClN2O2/c17-13-6-7-15(16(10-13)19(20)21)18-14-8-12(9-14)11-4-2-1-3-5-11/h1-7,10,12,14,18H,8-9H2
InChIKeyVOCZEDXYOWVEIU-UHFFFAOYSA-N
XLogP4.61
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 115912369
N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65470702
N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline
CID 43718231
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine
CID 141428223
(4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine
CID 125493217
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347
N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline
CID 43718063
N-[3-(3-chlorophenyl)cyclobutyl]-3-nitroaniline
CID 43718066
5-chloro-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43635416
N-(4-bromo-2-nitrophenyl)-5-chloro-2,3-dihydro-1H-inden-2-amine
CID 115348913
4-chloro-2-fluoro-N-[3-(4-fluorophenyl)cyclobutyl]aniline
CID 43716640

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline?
The IUPAC name of 4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline (CID 43686373) is 4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline.
What is the SMILES notation for 4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline?
The canonical SMILES for 4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline is O=[N+]([O-])c1cc(Cl)ccc1NC1CC(c2ccccc2)C1.
What is the InChIKey of 4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline?
The InChIKey is VOCZEDXYOWVEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-13-6-7-15(16(10-13)19(20)21)18-14-8-12(9-14)11-4-2-1-3-5-11/h1-7,10,12,14,18H,8-9H2.
What are the key properties of 4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline?
4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline has a molecular weight of 302.76 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline is sourced from PubChem (CID 43686373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).