N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline

C15H19BrN2O2 — CID 65341723

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline
SMILESCC(Nc1cc(Br)ccc1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C15H19BrN2O2/c1-9(13-7-10-2-3-11(13)6-10)17-14-8-12(16)4-5-15(14)18(19)20/h4-5,8-11,13,17H,2-3,6-7H2,1H3
InChIKeyUHVZWHSUMBEMAI-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.59
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline (PubChem CID 65341723) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline
PubChem CID65341723
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline
SMILESCC(Nc1cc(Br)ccc1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C15H19BrN2O2/c1-9(13-7-10-2-3-11(13)6-10)17-14-8-12(16)4-5-15(14)18(19)20/h4-5,8-11,13,17H,2-3,6-7H2,1H3
InChIKeyUHVZWHSUMBEMAI-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.59
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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160232
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine
CID 98871144
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 98398128
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide
CID 16962798
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine
CID 100615398
5-bromo-N-(2-methylcyclopropyl)-2-nitroaniline
CID 65341327
(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 98649783
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxy-3-nitrobenzamide
CID 129376617
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline (CID 65341723) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline is CC(Nc1cc(Br)ccc1[N+](=O)[O-])C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline?
The InChIKey is UHVZWHSUMBEMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-9(13-7-10-2-3-11(13)6-10)17-14-8-12(16)4-5-15(14)18(19)20/h4-5,8-11,13,17H,2-3,6-7H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline has a molecular weight of 339.23 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline is sourced from PubChem (CID 65341723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).