5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol

C14H13BrN2O4 — CID 107705938

IUPAC5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1cc(O)cc(O)c1
InChIInChI=1S/C14H13BrN2O4/c1-8(9-4-11(18)7-12(19)5-9)16-13-3-2-10(15)6-14(13)17(20)21/h2-8,16,18-19H,1H3
InChIKeyINCCVRTUMFPJNG-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.94
Rot. Bonds4

About 5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol

5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol (PubChem CID 107705938) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
PubChem CID107705938
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1cc(O)cc(O)c1
InChIInChI=1S/C14H13BrN2O4/c1-8(9-4-11(18)7-12(19)5-9)16-13-3-2-10(15)6-14(13)17(20)21/h2-8,16,18-19H,1H3
InChIKeyINCCVRTUMFPJNG-UHFFFAOYSA-N
XLogP3.94
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol
CID 82775828
5-[1-(2,5-dibromoanilino)ethyl]benzene-1,3-diol
CID 107705827
1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea
CID 78899342
5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
CID 107707024
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
CID 43791229

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol (CID 107705938) is 5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol is CC(Nc1ccc(Br)cc1[N+](=O)[O-])c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol?
The InChIKey is INCCVRTUMFPJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-8(9-4-11(18)7-12(19)5-9)16-13-3-2-10(15)6-14(13)17(20)21/h2-8,16,18-19H,1H3.
What are the key properties of 5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol?
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol has a molecular weight of 353.17 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107705938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).