3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one

C16H10BrNO5 — CID 101381623

IUPAC3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one
SMILESO=c1c(C(O)c2cc(Br)ccc2[N+](=O)[O-])coc2ccccc12
InChIInChI=1S/C16H10BrNO5/c17-9-5-6-13(18(21)22)11(7-9)16(20)12-8-23-14-4-2-1-3-10(14)15(12)19/h1-8,16,20H
InChIKeyFAZKXVDLALBBIP-UHFFFAOYSA-N
MW376.16 g/mol
LogP3.55
Rot. Bonds3

About 3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one

3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one (PubChem CID 101381623) has the molecular formula C16H10BrNO5 and a molecular weight of 376.16 g/mol. Its IUPAC name is 3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one
PubChem CID101381623
Molecular FormulaC16H10BrNO5
Molecular Weight376.16 g/mol
Exact Mass374.97
IUPAC Name3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one
SMILESO=c1c(C(O)c2cc(Br)ccc2[N+](=O)[O-])coc2ccccc12
InChIInChI=1S/C16H10BrNO5/c17-9-5-6-13(18(21)22)11(7-9)16(20)12-8-23-14-4-2-1-3-10(14)15(12)19/h1-8,16,20H
InChIKeyFAZKXVDLALBBIP-UHFFFAOYSA-N
XLogP3.55
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.16
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one
CID 11197695
3-[(4-chlorophenyl)-hydroxymethyl]chromen-4-one
CID 102296183
3-[hydroxy(pyridin-4-yl)methyl]chromen-4-one
CID 101244744
3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one
CID 11483741
3-(4-methoxy-2-nitrophenyl)chromen-4-one
CID 122463872
[acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate
CID 139223123
[1-benzofuran-3-yl-(5-bromo-2-fluorophenyl)methyl]hydrazine
CID 105262493
6,12-bis(5-bromo-2-nitrophenyl)chrysene
CID 87414674
2-(3-bromophenyl)-3-nitrochromen-4-one
CID 54548157
7-bromo-[1]benzofuro[3,2-b]chromen-11-one
CID 153449994
7-methyl-3-(2-nitrophenyl)chromen-4-one
CID 11289009
(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
CID 66515400

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one?
The IUPAC name of 3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one (CID 101381623) is 3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one.
What is the SMILES notation for 3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one?
The canonical SMILES for 3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one is O=c1c(C(O)c2cc(Br)ccc2[N+](=O)[O-])coc2ccccc12.
What is the InChIKey of 3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one?
The InChIKey is FAZKXVDLALBBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO5/c17-9-5-6-13(18(21)22)11(7-9)16(20)12-8-23-14-4-2-1-3-10(14)15(12)19/h1-8,16,20H.
What are the key properties of 3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one?
3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one has a molecular weight of 376.16 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one is sourced from PubChem (CID 101381623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).