2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid

C9H7BrFNO4 — CID 171010724

IUPAC2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])cc(CBr)c1F
InChIInChI=1S/C9H7BrFNO4/c10-4-6-2-7(12(15)16)1-5(9(6)11)3-8(13)14/h1-2H,3-4H2,(H,13,14)
InChIKeyFUIOWWQVJCKNTI-UHFFFAOYSA-N
MW292.06 g/mol
LogP2.26
Rot. Bonds4

About 2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid

2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid (PubChem CID 171010724) has the molecular formula C9H7BrFNO4 and a molecular weight of 292.06 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid
PubChem CID171010724
Molecular FormulaC9H7BrFNO4
Molecular Weight292.06 g/mol
Exact Mass290.95
IUPAC Name2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])cc(CBr)c1F
InChIInChI=1S/C9H7BrFNO4/c10-4-6-2-7(12(15)16)1-5(9(6)11)3-8(13)14/h1-2H,3-4H2,(H,13,14)
InChIKeyFUIOWWQVJCKNTI-UHFFFAOYSA-N
XLogP2.26
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.06
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
CID 171010475
2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid
CID 130139281
3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
CID 171021188
2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
CID 131613589
2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427
2-(2,6-difluoro-4-nitrophenoxy)acetic acid
CID 18794292
2-(2-chloro-3-methyl-5-nitrophenyl)acetic acid
CID 119024466
methyl 2-(2-fluoro-3-methyl-5-nitrophenyl)acetate
CID 171030398
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
1-bromo-3-[2-(bromomethyl)-5-nitrophenyl]propan-2-one
CID 131513829

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid?
The IUPAC name of 2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid (CID 171010724) is 2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid is O=C(O)Cc1cc([N+](=O)[O-])cc(CBr)c1F.
What is the InChIKey of 2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid?
The InChIKey is FUIOWWQVJCKNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO4/c10-4-6-2-7(12(15)16)1-5(9(6)11)3-8(13)14/h1-2H,3-4H2,(H,13,14).
What are the key properties of 2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid?
2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid has a molecular weight of 292.06 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid is sourced from PubChem (CID 171010724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).