3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid

C9H6BrF2NO5 — CID 171025020

IUPAC3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid
SMILESO=C(O)c1c([N+](=O)[O-])ccc(CBr)c1OC(F)F
InChIInChI=1S/C9H6BrF2NO5/c10-3-4-1-2-5(13(16)17)6(8(14)15)7(4)18-9(11)12/h1-2,9H,3H2,(H,14,15)
InChIKeyKUQBARGLWRVFMB-UHFFFAOYSA-N
MW326.05 g/mol
LogP2.79
Rot. Bonds5

About 3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid

3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid (PubChem CID 171025020) has the molecular formula C9H6BrF2NO5 and a molecular weight of 326.05 g/mol. Its IUPAC name is 3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid
PubChem CID171025020
Molecular FormulaC9H6BrF2NO5
Molecular Weight326.05 g/mol
Exact Mass324.94
IUPAC Name3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid
SMILESO=C(O)c1c([N+](=O)[O-])ccc(CBr)c1OC(F)F
InChIInChI=1S/C9H6BrF2NO5/c10-3-4-1-2-5(13(16)17)6(8(14)15)7(4)18-9(11)12/h1-2,9H,3H2,(H,14,15)
InChIKeyKUQBARGLWRVFMB-UHFFFAOYSA-N
XLogP2.79
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.05
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid
CID 171024912
3-(difluoromethoxy)-2-fluoro-6-nitrobenzoic acid
CID 171031947
6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid
CID 171031963
1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone
CID 171032231
1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
CID 118813557
2-(bromomethyl)-4-chloro-6-nitrobenzoic acid
CID 171020777
methyl 2-[3-bromo-2-(difluoromethoxy)-6-nitrophenyl]acetate
CID 171014212
2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid
CID 171019584
1-[2-chloro-3-(difluoromethoxy)-6-nitrophenyl]ethanone
CID 171006554
ethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171017336
(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid
CID 171027626
3-bromo-2-(difluoromethoxy)-1-fluoro-4-nitrobenzene
CID 118836001

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid?
The IUPAC name of 3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid (CID 171025020) is 3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid.
What is the SMILES notation for 3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid?
The canonical SMILES for 3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid is O=C(O)c1c([N+](=O)[O-])ccc(CBr)c1OC(F)F.
What is the InChIKey of 3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid?
The InChIKey is KUQBARGLWRVFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NO5/c10-3-4-1-2-5(13(16)17)6(8(14)15)7(4)18-9(11)12/h1-2,9H,3H2,(H,14,15).
What are the key properties of 3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid?
3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid has a molecular weight of 326.05 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid is sourced from PubChem (CID 171025020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).