N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline

C16H15ClN2O2 — CID 43718063

IUPACN-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NC2CC(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C16H15ClN2O2/c17-13-6-4-11(5-7-13)12-8-15(9-12)18-14-2-1-3-16(10-14)19(20)21/h1-7,10,12,15,18H,8-9H2
InChIKeyUQARSMUQSSTMCQ-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.61
Rot. Bonds4

About N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline

N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline (PubChem CID 43718063) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline
PubChem CID43718063
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC NameN-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NC2CC(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C16H15ClN2O2/c17-13-6-4-11(5-7-13)12-8-15(9-12)18-14-2-1-3-16(10-14)19(20)21/h1-7,10,12,15,18H,8-9H2
InChIKeyUQARSMUQSSTMCQ-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

N-[3-(3-chlorophenyl)cyclobutyl]-3-nitroaniline
CID 43718066
N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline
CID 43718064
3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998744
3-(3-nitroanilino)cyclopentane-1-carboxylic acid
CID 66031984
3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43718007
4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 43686373
2-chloro-4-[[3-(4-chlorophenyl)cyclobutyl]amino]phenol
CID 107678521
3-chloro-N-[3-(4-methoxyphenyl)cyclobutyl]aniline
CID 43633435
N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline
CID 63478390
N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline
CID 43716337
trans-(1R,2R)-2-(3,5-dichlorophenyl)-N-(3-nitrophenyl)cyclopropane-1-carboxamide
CID 96564704
(4R)-4-(4-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721784

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline?
The IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline (CID 43718063) is N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline.
What is the SMILES notation for N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline?
The canonical SMILES for N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline is O=[N+]([O-])c1cccc(NC2CC(c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline?
The InChIKey is UQARSMUQSSTMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-13-6-4-11(5-7-13)12-8-15(9-12)18-14-2-1-3-16(10-14)19(20)21/h1-7,10,12,15,18H,8-9H2.
What are the key properties of N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline?
N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline 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 N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline is sourced from PubChem (CID 43718063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).