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

C15H13BrN2O3 — CID 107149476

IUPACN-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESO=[N+]([O-])c1cc(NC2COCc3ccccc32)ccc1Br
InChIInChI=1S/C15H13BrN2O3/c16-13-6-5-11(7-15(13)18(19)20)17-14-9-21-8-10-3-1-2-4-12(10)14/h1-7,14,17H,8-9H2
InChIKeyAXYYXNVOJGTILV-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.04
Rot. Bonds3

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

N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107149476) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107149476
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC NameN-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESO=[N+]([O-])c1cc(NC2COCc3ccccc32)ccc1Br
InChIInChI=1S/C15H13BrN2O3/c16-13-6-5-11(7-15(13)18(19)20)17-14-9-21-8-10-3-1-2-4-12(10)14/h1-7,14,17H,8-9H2
InChIKeyAXYYXNVOJGTILV-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'}

Analyze N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149127
N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149647
N-(4-bromo-3-nitrophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102773966
4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid
CID 107148944
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148755
4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
N-(3-chloro-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 82863704
N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine
CID 82718581
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine (CID 107149476) is N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine is O=[N+]([O-])c1cc(NC2COCc3ccccc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is AXYYXNVOJGTILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-13-6-5-11(7-15(13)18(19)20)17-14-9-21-8-10-3-1-2-4-12(10)14/h1-7,14,17H,8-9H2.
What are the key properties of N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine?
N-(4-bromo-3-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-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107149476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).