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

C16H15BrN2O2 — CID 43718064

IUPACN-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NC2CC(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C16H15BrN2O2/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
InChIKeyNKSQVXNFMJINLY-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.72
Rot. Bonds4

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

N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline (PubChem CID 43718064) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline
PubChem CID43718064
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC NameN-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NC2CC(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C16H15BrN2O2/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
InChIKeyNKSQVXNFMJINLY-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

N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline
CID 43718063
N-[3-(3-chlorophenyl)cyclobutyl]-3-nitroaniline
CID 43718066
N-[3-(4-bromophenyl)cyclobutyl]-3-iodoaniline
CID 43635062
N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline
CID 43718231
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
N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 7346272
(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 1361039
(2R,3S,4S,5S)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 124797923
CID 58015538
CID 58015538
1-bromo-3-nitrobenzene;zinc
CID 159421870

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline?
The IUPAC name of N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline (CID 43718064) is N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline.
What is the SMILES notation for N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline?
The canonical SMILES for N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline is O=[N+]([O-])c1cccc(NC2CC(c3ccc(Br)cc3)C2)c1.
What is the InChIKey of N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline?
The InChIKey is NKSQVXNFMJINLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/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-bromophenyl)cyclobutyl]-3-nitroaniline?
N-[3-(4-bromophenyl)cyclobutyl]-3-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]-3-nitroaniline is sourced from PubChem (CID 43718064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).