6-bromo-3-(4-nitrophenoxy)chromen-2-one

C15H8BrNO5 — CID 10642367

IUPAC6-bromo-3-(4-nitrophenoxy)chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H8BrNO5/c16-10-1-6-13-9(7-10)8-14(15(18)22-13)21-12-4-2-11(3-5-12)17(19)20/h1-8H
InChIKeyRZHNNTFHJHBMTB-UHFFFAOYSA-N
MW362.14 g/mol
LogP4.26
Rot. Bonds3

About 6-bromo-3-(4-nitrophenoxy)chromen-2-one

6-bromo-3-(4-nitrophenoxy)chromen-2-one (PubChem CID 10642367) has the molecular formula C15H8BrNO5 and a molecular weight of 362.14 g/mol. Its IUPAC name is 6-bromo-3-(4-nitrophenoxy)chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(4-nitrophenoxy)chromen-2-one
PubChem CID10642367
Molecular FormulaC15H8BrNO5
Molecular Weight362.14 g/mol
Exact Mass360.96
IUPAC Name6-bromo-3-(4-nitrophenoxy)chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H8BrNO5/c16-10-1-6-13-9(7-10)8-14(15(18)22-13)21-12-4-2-11(3-5-12)17(19)20/h1-8H
InChIKeyRZHNNTFHJHBMTB-UHFFFAOYSA-N
XLogP4.26
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-bromo-2-(4-nitrophenoxy)phenyl]methanol
CID 103600418
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
5-bromo-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 19225383
bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate
CID 100934969
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
6-bromo-3-methylchromen-2-one
CID 14956088
6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 170776276
5-bromo-7-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 134151377
6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one
CID 6245440
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-nitrophenoxy)chromen-2-one?
The IUPAC name of 6-bromo-3-(4-nitrophenoxy)chromen-2-one (CID 10642367) is 6-bromo-3-(4-nitrophenoxy)chromen-2-one.
What is the SMILES notation for 6-bromo-3-(4-nitrophenoxy)chromen-2-one?
The canonical SMILES for 6-bromo-3-(4-nitrophenoxy)chromen-2-one is O=c1oc2ccc(Br)cc2cc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-bromo-3-(4-nitrophenoxy)chromen-2-one?
The InChIKey is RZHNNTFHJHBMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNO5/c16-10-1-6-13-9(7-10)8-14(15(18)22-13)21-12-4-2-11(3-5-12)17(19)20/h1-8H.
What are the key properties of 6-bromo-3-(4-nitrophenoxy)chromen-2-one?
6-bromo-3-(4-nitrophenoxy)chromen-2-one has a molecular weight of 362.14 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-nitrophenoxy)chromen-2-one is sourced from PubChem (CID 10642367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).