1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol

C15H13BrN2O3 — CID 43742368

IUPAC1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol
SMILESO=[N+]([O-])c1ccc(NC2CCc3c(O)cccc32)c(Br)c1
InChIInChI=1S/C15H13BrN2O3/c16-12-8-9(18(20)21)4-6-14(12)17-13-7-5-11-10(13)2-1-3-15(11)19/h1-4,6,8,13,17,19H,5,7H2
InChIKeyJSEWWNJWWRHOKI-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.16
Rot. Bonds3

About 1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol

1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol (PubChem CID 43742368) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol
PubChem CID43742368
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol
SMILESO=[N+]([O-])c1ccc(NC2CCc3c(O)cccc32)c(Br)c1
InChIInChI=1S/C15H13BrN2O3/c16-12-8-9(18(20)21)4-6-14(12)17-13-7-5-11-10(13)2-1-3-15(11)19/h1-4,6,8,13,17,19H,5,7H2
InChIKeyJSEWWNJWWRHOKI-UHFFFAOYSA-N
XLogP4.16
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-bromo-4-nitrophenyl)-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 83067494
N-(2-bromo-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304
1-(3-fluoro-5-nitroanilino)-2,3-dihydro-1H-inden-4-ol
CID 107334564
4-fluoro-N-(2-methyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 83065489
N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149127
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
N-(2-bromo-4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 79078552
4-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-3-nitrophenol
CID 83065641
2-(2-bromo-4-nitroanilino)cyclohexan-1-ol
CID 55063752
[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
CID 106362304
1-(4-chloro-2-fluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 43716642
2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 64818204

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol (CID 43742368) is 1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol is O=[N+]([O-])c1ccc(NC2CCc3c(O)cccc32)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol?
The InChIKey is JSEWWNJWWRHOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-12-8-9(18(20)21)4-6-14(12)17-13-7-5-11-10(13)2-1-3-15(11)19/h1-4,6,8,13,17,19H,5,7H2.
What are the key properties of 1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol?
1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol has a molecular weight of 349.18 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 43742368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).