[3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol

C17H12BrNO3 — CID 118893290

IUPAC[3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol
SMILESO=[N+]([O-])c1c(CO)c(-c2cccc(Br)c2)cc2ccccc12
InChIInChI=1S/C17H12BrNO3/c18-13-6-3-5-11(8-13)15-9-12-4-1-2-7-14(12)17(19(21)22)16(15)10-20/h1-9,20H,10H2
InChIKeyIIRYSPXCRLYVPK-UHFFFAOYSA-N
MW358.19 g/mol
LogP4.67
Rot. Bonds3

About [3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol

[3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol (PubChem CID 118893290) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol
PubChem CID118893290
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name[3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol
SMILESO=[N+]([O-])c1c(CO)c(-c2cccc(Br)c2)cc2ccccc12
InChIInChI=1S/C17H12BrNO3/c18-13-6-3-5-11(8-13)15-9-12-4-1-2-7-14(12)17(19(21)22)16(15)10-20/h1-9,20H,10H2
InChIKeyIIRYSPXCRLYVPK-UHFFFAOYSA-N
XLogP4.67
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

9-[2-(3-bromophenyl)phenyl]phenanthrene
CID 144984920
[2-(3-bromophenyl)phenyl]methanol
CID 1393420
2-(3-bromophenyl)-3-nitrochromen-4-one
CID 54548157
(2-bromoanthracen-9-yl)methanol
CID 87382861
1,2,3-trinitronaphthalene
CID 22719066
3-(3-bromophenyl)phenanthrene
CID 58194169
1-(3-bromophenyl)-2,4-dinitrobenzene
CID 174514177
3-bromo-1-nitronaphthalene
CID 826291
2-(1-nitronaphthalen-2-yl)ethanol
CID 121008268
(3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone
CID 87092225
5-nitro-6-phenylnaphthalene-2-carboxylic acid
CID 59303413
2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin
CID 145442035

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol?
The IUPAC name of [3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol (CID 118893290) is [3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol.
What is the SMILES notation for [3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol?
The canonical SMILES for [3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol is O=[N+]([O-])c1c(CO)c(-c2cccc(Br)c2)cc2ccccc12.
What is the InChIKey of [3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol?
The InChIKey is IIRYSPXCRLYVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c18-13-6-3-5-11(8-13)15-9-12-4-1-2-7-14(12)17(19(21)22)16(15)10-20/h1-9,20H,10H2.
What are the key properties of [3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol?
[3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol has a molecular weight of 358.19 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1-nitronaphthalen-2-yl]methanol is sourced from PubChem (CID 118893290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).