5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline

C14H12Br2N2O2 — CID 65341920

IUPAC5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cc(Br)ccc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C14H12Br2N2O2/c1-9(10-3-2-4-11(15)7-10)17-13-8-12(16)5-6-14(13)18(19)20/h2-9,17H,1H3
InChIKeyCYPNDYJOJJQDSN-UHFFFAOYSA-N
MW400.07 g/mol
LogP5.29
Rot. Bonds4

About 5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline

5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline (PubChem CID 65341920) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
PubChem CID65341920
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cc(Br)ccc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C14H12Br2N2O2/c1-9(10-3-2-4-11(15)7-10)17-13-8-12(16)5-6-14(13)18(19)20/h2-9,17H,1H3
InChIKeyCYPNDYJOJJQDSN-UHFFFAOYSA-N
XLogP5.29
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.07
LogP ≤ 55.29
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-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline
CID 43725182
2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43736577
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66280699
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524
(1R)-1-(3-bromophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81381241
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 65341832
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline?
The IUPAC name of 5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline (CID 65341920) is 5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline is CC(Nc1cc(Br)ccc1[N+](=O)[O-])c1cccc(Br)c1.
What is the InChIKey of 5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline?
The InChIKey is CYPNDYJOJJQDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c1-9(10-3-2-4-11(15)7-10)17-13-8-12(16)5-6-14(13)18(19)20/h2-9,17H,1H3.
What are the key properties of 5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline?
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline has a molecular weight of 400.07 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 65341920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).