N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline

C18H17BrN2O2 — CID 53495828

IUPACN-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NC2CCCC=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H17BrN2O2/c19-14-7-5-13(6-8-14)17-3-1-2-4-18(17)20-15-9-11-16(12-10-15)21(22)23/h3,5-12,18,20H,1-2,4H2
InChIKeyILPMHYAEHDPFGA-UHFFFAOYSA-N
MW373.25 g/mol
LogP5.41
Rot. Bonds4

About N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline

N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline (PubChem CID 53495828) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline
PubChem CID53495828
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC NameN-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NC2CCCC=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H17BrN2O2/c19-14-7-5-13(6-8-14)17-3-1-2-4-18(17)20-15-9-11-16(12-10-15)21(22)23/h3,5-12,18,20H,1-2,4H2
InChIKeyILPMHYAEHDPFGA-UHFFFAOYSA-N
XLogP5.41
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 55.41
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-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline
CID 53495601
6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43785841
cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one
CID 9437050
1-bromo-4-nitrobenzene;ethane
CID 91498714
1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one
CID 86816021
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
N-(4-nitrophenyl)oxan-4-amine
CID 43610359
N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591
N-bromo-4-nitroaniline
CID 54285277
1-N-(4-nitrophenyl)cyclopropane-1,2-diamine
CID 43598872
1-N-(4-nitrophenyl)cyclohexane-1,3-diamine
CID 79459238
N-(2-methoxycyclopentyl)-4-nitroaniline
CID 62086642

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline?
The IUPAC name of N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline (CID 53495828) is N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline.
What is the SMILES notation for N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline?
The canonical SMILES for N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline is O=[N+]([O-])c1ccc(NC2CCCC=C2c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline?
The InChIKey is ILPMHYAEHDPFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c19-14-7-5-13(6-8-14)17-3-1-2-4-18(17)20-15-9-11-16(12-10-15)21(22)23/h3,5-12,18,20H,1-2,4H2.
What are the key properties of N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline?
N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline has a molecular weight of 373.25 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline is sourced from PubChem (CID 53495828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).