N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine

C15H13BrN2O3 — CID 107149127

IUPACN-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESO=[N+]([O-])c1ccc(NC2COCc3ccccc32)c(Br)c1
InChIInChI=1S/C15H13BrN2O3/c16-13-7-11(18(19)20)5-6-14(13)17-15-9-21-8-10-3-1-2-4-12(10)15/h1-7,15,17H,8-9H2
InChIKeyCKZLQCGDHKJOIA-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.04
Rot. Bonds3

About N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine

N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107149127) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107149127
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC NameN-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESO=[N+]([O-])c1ccc(NC2COCc3ccccc32)c(Br)c1
InChIInChI=1S/C15H13BrN2O3/c16-13-7-11(18(19)20)5-6-14(13)17-15-9-21-8-10-3-1-2-4-12(10)15/h1-7,15,17H,8-9H2
InChIKeyCKZLQCGDHKJOIA-UHFFFAOYSA-N
XLogP4.04
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.04
H-Bond Donors ≤ 51
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)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304
N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149476
1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol
CID 43742368
N-(2-bromo-4-nitrophenyl)-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 83067494
N-(2-bromo-4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 79078552
N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148719
4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
CID 62506812
N-(2-methyl-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43719937
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149647
3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione
CID 107810815
N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43785695

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine (CID 107149127) is N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine is O=[N+]([O-])c1ccc(NC2COCc3ccccc32)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is CKZLQCGDHKJOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-13-7-11(18(19)20)5-6-14(13)17-15-9-21-8-10-3-1-2-4-12(10)15/h1-7,15,17H,8-9H2.
What are the key properties of N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine?
N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 349.18 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107149127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).