N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline

C14H15FN2O2 — CID 81310336

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCC1CC2C=CC1C2
InChIInChI=1S/C14H15FN2O2/c15-12-2-1-3-13(17(18)19)14(12)16-8-11-7-9-4-5-10(11)6-9/h1-5,9-11,16H,6-8H2
InChIKeyQMXYRGUVNGGXAD-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.36
Rot. Bonds4

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline (PubChem CID 81310336) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline
PubChem CID81310336
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCC1CC2C=CC1C2
InChIInChI=1S/C14H15FN2O2/c15-12-2-1-3-13(17(18)19)14(12)16-8-11-7-9-4-5-10(11)6-9/h1-5,9-11,16H,6-8H2
InChIKeyQMXYRGUVNGGXAD-UHFFFAOYSA-N
XLogP3.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.36
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

2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride
CID 53255927
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114664
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 99720006
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 7112030
(2-fluoro-6-nitrophenyl)hydrazine
CID 81310893
3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81411575
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881
1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 112740585
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 99735157

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline (CID 81310336) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline is O=[N+]([O-])c1cccc(F)c1NCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline?
The InChIKey is QMXYRGUVNGGXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c15-12-2-1-3-13(17(18)19)14(12)16-8-11-7-9-4-5-10(11)6-9/h1-5,9-11,16H,6-8H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline has a molecular weight of 262.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline is sourced from PubChem (CID 81310336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).