6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine

C15H13BrN2O3 — CID 43785841

IUPAC6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCOc3ccc(Br)cc32)cc1
InChIInChI=1S/C15H13BrN2O3/c16-10-1-6-15-13(9-10)14(7-8-21-15)17-11-2-4-12(5-3-11)18(19)20/h1-6,9,14,17H,7-8H2
InChIKeyHBWICBFQGKGVIF-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.29
Rot. Bonds3

About 6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine

6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 43785841) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID43785841
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCOc3ccc(Br)cc32)cc1
InChIInChI=1S/C15H13BrN2O3/c16-10-1-6-15-13(9-10)14(7-8-21-15)17-11-2-4-12(5-3-11)18(19)20/h1-6,9,14,17H,7-8H2
InChIKeyHBWICBFQGKGVIF-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
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

6-fluoro-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133295812
2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile
CID 43786452
5-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-fluorobenzonitrile
CID 62316798
4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-chlorophenol
CID 107678719
5-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-methylphenol
CID 107700924
N-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43194572
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 86830444
6-bromo-N-(2,6-dibromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 107597702
6-bromo-N-(5-bromo-2-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43777607
6-bromo-N-(5-bromo-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43787895
6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43755539
(6-bromo-3,4-dihydro-2H-chromen-4-yl)carbamic acid
CID 18448605

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine (CID 43785841) is 6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine is O=[N+]([O-])c1ccc(NC2CCOc3ccc(Br)cc32)cc1.
What is the InChIKey of 6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is HBWICBFQGKGVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-10-1-6-15-13(9-10)14(7-8-21-15)17-11-2-4-12(5-3-11)18(19)20/h1-6,9,14,17H,7-8H2.
What are the key properties of 6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine?
6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 349.18 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 43785841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).