N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine

C13H12BrCl2N — CID 114001599

IUPACN-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESClc1c(Br)ccc(NC2CC3CC=CC32)c1Cl
InChIInChI=1S/C13H12BrCl2N/c14-9-4-5-10(13(16)12(9)15)17-11-6-7-2-1-3-8(7)11/h1,3-5,7-8,11,17H,2,6H2
InChIKeyZTASSAJQSMRDIG-UHFFFAOYSA-N
MW333.06 g/mol
LogP5.13
Rot. Bonds2

About N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine

N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 114001599) has the molecular formula C13H12BrCl2N and a molecular weight of 333.06 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID114001599
Molecular FormulaC13H12BrCl2N
Molecular Weight333.06 g/mol
Exact Mass330.95
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESClc1c(Br)ccc(NC2CC3CC=CC32)c1Cl
InChIInChI=1S/C13H12BrCl2N/c14-9-4-5-10(13(16)12(9)15)17-11-6-7-2-1-3-8(7)11/h1,3-5,7-8,11,17H,2,6H2
InChIKeyZTASSAJQSMRDIG-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.06
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 107632980
N-(3-chloro-2-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43772895
N-(4-bromo-3-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 65437109
N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43791212
N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 54968199
1-N-(6-bicyclo[3.2.0]hept-3-enyl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43789856
N-(2-ethylphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43764534
4-bromo-2,3-dichloro-N-cyclobutylaniline
CID 107787892
5-(6-bicyclo[3.2.0]hept-3-enylamino)-2-chlorobenzamide
CID 43784525
N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 60936556
N-(6-bicyclo[3.2.0]hept-3-enyl)-1,3,4-thiadiazol-2-amine
CID 107648685
N-[(5-bromo-2-fluorophenyl)methyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 61300238

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 114001599) is N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine is Clc1c(Br)ccc(NC2CC3CC=CC32)c1Cl.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is ZTASSAJQSMRDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2N/c14-9-4-5-10(13(16)12(9)15)17-11-6-7-2-1-3-8(7)11/h1,3-5,7-8,11,17H,2,6H2.
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 333.06 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 114001599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).