(4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride

C9H10BrClN2O3 — CID 171252428

IUPAC(4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
SMILESCl.N[C@@H]1CCOc2c([N+](=O)[O-])ccc(Br)c21
InChIInChI=1S/C9H9BrN2O3.ClH/c10-5-1-2-7(12(13)14)9-8(5)6(11)3-4-15-9;/h1-2,6H,3-4,11H2;1H/t6-;/m1./s1
InChIKeyWFIWMHHBUKBRAG-FYZOBXCZSA-N
MW309.55 g/mol
LogP2.56
Rot. Bonds1

About (4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride

(4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride (PubChem CID 171252428) has the molecular formula C9H10BrClN2O3 and a molecular weight of 309.55 g/mol. Its IUPAC name is (4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride.

Molecular Properties

Compound Name(4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
PubChem CID171252428
Molecular FormulaC9H10BrClN2O3
Molecular Weight309.55 g/mol
Exact Mass307.96
IUPAC Name(4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
SMILESCl.N[C@@H]1CCOc2c([N+](=O)[O-])ccc(Br)c21
InChIInChI=1S/C9H9BrN2O3.ClH/c10-5-1-2-7(12(13)14)9-8(5)6(11)3-4-15-9;/h1-2,6H,3-4,11H2;1H/t6-;/m1./s1
InChIKeyWFIWMHHBUKBRAG-FYZOBXCZSA-N
XLogP2.56
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.55
LogP ≤ 52.56
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

(4S)-5-bromo-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 103693936
(4R)-6-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine
CID 131471040
(4S)-8-bromo-6-nitro-3,4-dihydro-2H-chromen-4-amine
CID 131600145
4-bromo-7-nitro-1,3-benzodioxole
CID 167014546
(4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 79022059
(4R)-6,8-dichloro-5-nitro-3,4-dihydro-2H-chromen-4-amine
CID 131393207
(4S)-7-bromo-8-fluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 171252194
(4R)-8-bromo-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 91844828
(4S)-8-bromo-5,6-difluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 171252127
(3R)-7-chloro-4-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 130707398
(1S)-6-nitro-2,3-dihydro-1H-indene-1,7-diamine
CID 130657856
(3R)-7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 130686465

Frequently Asked Questions

What is the IUPAC name of (4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride?
The IUPAC name of (4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride (CID 171252428) is (4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride.
What is the SMILES notation for (4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride?
The canonical SMILES for (4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride is Cl.N[C@@H]1CCOc2c([N+](=O)[O-])ccc(Br)c21.
What is the InChIKey of (4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride?
The InChIKey is WFIWMHHBUKBRAG-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H9BrN2O3.ClH/c10-5-1-2-7(12(13)14)9-8(5)6(11)3-4-15-9;/h1-2,6H,3-4,11H2;1H/t6-;/m1./s1.
What are the key properties of (4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride?
(4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride has a molecular weight of 309.55 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride is sourced from PubChem (CID 171252428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).