6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol

C11H12BrNO4 — CID 53360973

IUPAC6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
SMILESCC1C(O)Oc2ccc(Br)cc2C1C[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-6-9(5-13(15)16)8-4-7(12)2-3-10(8)17-11(6)14/h2-4,6,9,11,14H,5H2,1H3
InChIKeySWZPZCXQKUQGFA-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.16
Rot. Bonds2

About 6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol

6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol (PubChem CID 53360973) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol.

Molecular Properties

Compound Name6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
PubChem CID53360973
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
SMILESCC1C(O)Oc2ccc(Br)cc2C1C[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-6-9(5-13(15)16)8-4-7(12)2-3-10(8)17-11(6)14/h2-4,6,9,11,14H,5H2,1H3
InChIKeySWZPZCXQKUQGFA-UHFFFAOYSA-N
XLogP2.16
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.16
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 6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol 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

8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53360870
(3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one
CID 53359769
(1S,9R)-4,12-dibromo-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 1226589
(4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile
CID 56839602
(4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951316
(2S)-5-bromo-2-methyl-1,3-benzodioxole
CID 67447010
3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
CID 102567548
(E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one
CID 102494196
6-bromo-2-(5-methyloxolan-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114715676
(4R)-6-bromo-2-cyclopropyl-3,4-dihydro-2H-chromen-4-ol
CID 104951380
4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 162673565
(4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951129

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The IUPAC name of 6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol (CID 53360973) is 6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol.
What is the SMILES notation for 6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The canonical SMILES for 6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol is CC1C(O)Oc2ccc(Br)cc2C1C[N+](=O)[O-].
What is the InChIKey of 6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The InChIKey is SWZPZCXQKUQGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-6-9(5-13(15)16)8-4-7(12)2-3-10(8)17-11(6)14/h2-4,6,9,11,14H,5H2,1H3.
What are the key properties of 6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol has a molecular weight of 302.12 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol is sourced from PubChem (CID 53360973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).