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

C13H12F2N2O2 — CID 81310682

IUPACN-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NC1CC2CC=CC21
InChIInChI=1S/C13H12F2N2O2/c14-8-5-10(15)13(12(6-8)17(18)19)16-11-4-7-2-1-3-9(7)11/h1,3,5-7,9,11,16H,2,4H2
InChIKeyNOVVTXLAAPKFAD-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.25
Rot. Bonds3

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

N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 81310682) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID81310682
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC NameN-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NC1CC2CC=CC21
InChIInChI=1S/C13H12F2N2O2/c14-8-5-10(15)13(12(6-8)17(18)19)16-11-4-7-2-1-3-9(7)11/h1,3,5-7,9,11,16H,2,4H2
InChIKeyNOVVTXLAAPKFAD-UHFFFAOYSA-N
XLogP3.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4,5-dimethyl-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 62100140
N-(2,4-dimethylcyclohexyl)-2,4-difluoro-6-nitroaniline
CID 81310957
N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43791212
N-(2,4-difluoro-6-nitrophenyl)azetidin-3-amine
CID 81309875
1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone
CID 81304503
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 107632980
N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
CID 81311125
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
3-amino-N-(2,4-difluoro-6-nitrophenyl)cyclopentane-1-carboxamide
CID 81310802
N-(4-fluoro-3-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 114838394
N-(2,4-difluoro-6-nitrophenyl)-2,2,2-trifluoroacetamide
CID 81313213

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 81310682) is N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine is O=[N+]([O-])c1cc(F)cc(F)c1NC1CC2CC=CC21.
What is the InChIKey of N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is NOVVTXLAAPKFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c14-8-5-10(15)13(12(6-8)17(18)19)16-11-4-7-2-1-3-9(7)11/h1,3,5-7,9,11,16H,2,4H2.
What are the key properties of N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 266.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 81310682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).