N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline

C17H15FN2O2 — CID 133375584

IUPACN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2C3Cc4ccccc4C23)c(F)c1
InChIInChI=1S/C17H15FN2O2/c18-15-8-11(20(21)22)5-6-16(15)19-9-14-13-7-10-3-1-2-4-12(10)17(13)14/h1-6,8,13-14,17,19H,7,9H2
InChIKeyMXBPUXCSDCBLJG-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.73
Rot. Bonds4

About N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline

N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline (PubChem CID 133375584) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline
PubChem CID133375584
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC NameN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2C3Cc4ccccc4C23)c(F)c1
InChIInChI=1S/C17H15FN2O2/c18-15-8-11(20(21)22)5-6-16(15)19-9-14-13-7-10-3-1-2-4-12(10)17(13)14/h1-6,8,13-14,17,19H,7,9H2
InChIKeyMXBPUXCSDCBLJG-UHFFFAOYSA-N
XLogP3.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.73
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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
CID 66095323
(1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine
CID 124861826
(1R,1aS,6aR)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine
CID 124861827
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine
CID 133375673
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline
CID 133375641
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide
CID 84599425
N-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]pyrimidin-2-amine
CID 125132573
(6S,6aS,11bS)-6-(2-fluorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 11906521
(6R,6aR,11bS)-6-(2-fluorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 7479270
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832

Frequently Asked Questions

What is the IUPAC name of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline?
The IUPAC name of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline (CID 133375584) is N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline?
The canonical SMILES for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline is O=[N+]([O-])c1ccc(NCC2C3Cc4ccccc4C23)c(F)c1.
What is the InChIKey of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline?
The InChIKey is MXBPUXCSDCBLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c18-15-8-11(20(21)22)5-6-16(15)19-9-14-13-7-10-3-1-2-4-12(10)17(13)14/h1-6,8,13-14,17,19H,7,9H2.
What are the key properties of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline?
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline has a molecular weight of 298.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline is sourced from PubChem (CID 133375584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).