N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline

C16H15BrN2O2 — CID 43718231

IUPACN-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NC1CC(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H15BrN2O2/c17-13-7-5-11(6-8-13)12-9-14(10-12)18-15-3-1-2-4-16(15)19(20)21/h1-8,12,14,18H,9-10H2
InChIKeyYIGYYYVEDZAHKT-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.72
Rot. Bonds4

About N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline

N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline (PubChem CID 43718231) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline
PubChem CID43718231
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC NameN-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NC1CC(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H15BrN2O2/c17-13-7-5-11(6-8-13)12-9-14(10-12)18-15-3-1-2-4-16(15)19(20)21/h1-8,12,14,18H,9-10H2
InChIKeyYIGYYYVEDZAHKT-UHFFFAOYSA-N
XLogP4.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.72
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-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline
CID 43718064
4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 43686373
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline
CID 43729681
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017
5-bromo-N-cyclopent-3-en-1-yl-2-nitroaniline
CID 115715250
4-bromo-N-(2-nitrophenyl)benzamide
CID 139086571

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline?
The IUPAC name of N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline (CID 43718231) is N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline.
What is the SMILES notation for N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline?
The canonical SMILES for N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NC1CC(c2ccc(Br)cc2)C1.
What is the InChIKey of N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline?
The InChIKey is YIGYYYVEDZAHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-13-7-5-11(6-8-13)12-9-14(10-12)18-15-3-1-2-4-16(15)19(20)21/h1-8,12,14,18H,9-10H2.
What are the key properties of N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline?
N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline has a molecular weight of 347.21 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline is sourced from PubChem (CID 43718231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).