6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene

C17H14BrNO4 — CID 122498802

IUPAC6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene
SMILESCOc1cc(C2Oc3ccc(Br)cc3C=C2[N+](=O)[O-])ccc1C
InChIInChI=1S/C17H14BrNO4/c1-10-3-4-11(9-16(10)22-2)17-14(19(20)21)8-12-7-13(18)5-6-15(12)23-17/h3-9,17H,1-2H3
InChIKeyUTKXESDFLZYLAK-UHFFFAOYSA-N
MW376.21 g/mol
LogP4.52
Rot. Bonds3

About 6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene

6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene (PubChem CID 122498802) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene.

Molecular Properties

Compound Name6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene
PubChem CID122498802
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene
SMILESCOc1cc(C2Oc3ccc(Br)cc3C=C2[N+](=O)[O-])ccc1C
InChIInChI=1S/C17H14BrNO4/c1-10-3-4-11(9-16(10)22-2)17-14(19(20)21)8-12-7-13(18)5-6-15(12)23-17/h3-9,17H,1-2H3
InChIKeyUTKXESDFLZYLAK-UHFFFAOYSA-N
XLogP4.52
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 54.52
H-Bond Donors ≤ 50
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

(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene
CID 1102751
(2R)-2-(3,4-diethoxyphenyl)-3-nitro-2H-chromene
CID 705915
(2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde
CID 102365606
2-[(5-bromo-2-methylphenoxy)methyl]-5-nitrofuran
CID 107284289
(2S)-6-chloro-2-(2-chlorophenyl)-3-nitro-2H-chromene
CID 6925452
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
CID 61085084
5-bromo-7-methoxy-2-nitro-1-benzofuran
CID 71444459
1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene
CID 114673044
3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane
CID 145071205
2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene
CID 165349415
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane
CID 71623099

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene?
The IUPAC name of 6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene (CID 122498802) is 6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene.
What is the SMILES notation for 6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene?
The canonical SMILES for 6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene is COc1cc(C2Oc3ccc(Br)cc3C=C2[N+](=O)[O-])ccc1C.
What is the InChIKey of 6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene?
The InChIKey is UTKXESDFLZYLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-10-3-4-11(9-16(10)22-2)17-14(19(20)21)8-12-7-13(18)5-6-15(12)23-17/h3-9,17H,1-2H3.
What are the key properties of 6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene?
6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene has a molecular weight of 376.21 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene is sourced from PubChem (CID 122498802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).