(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid

C9H5BrFNO4 — CID 131611062

IUPAC(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c([N+](=O)[O-])ccc(Br)c1F
InChIInChI=1S/C9H5BrFNO4/c10-6-2-3-7(12(15)16)5(9(6)11)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+
InChIKeyNZFDGKSYKPQDJM-DAFODLJHSA-N
MW290.04 g/mol
LogP2.59
Rot. Bonds3

About (E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid

(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid (PubChem CID 131611062) has the molecular formula C9H5BrFNO4 and a molecular weight of 290.04 g/mol. Its IUPAC name is (E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
PubChem CID131611062
Molecular FormulaC9H5BrFNO4
Molecular Weight290.04 g/mol
Exact Mass288.94
IUPAC Name(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c([N+](=O)[O-])ccc(Br)c1F
InChIInChI=1S/C9H5BrFNO4/c10-6-2-3-7(12(15)16)5(9(6)11)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+
InChIKeyNZFDGKSYKPQDJM-DAFODLJHSA-N
XLogP2.59
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.04
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
CID 83402628
3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
CID 53401627
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
(E)-3-(3-cyano-2-formyl-6-nitrophenyl)prop-2-enoic acid
CID 171018896
(E)-3-[3-(difluoromethoxy)-2-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027422
(E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 1381191
(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
CID 126715279
(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000296
6-bromo-2-fluoro-3-nitrobenzenethiol
CID 130730617
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
2-acetyl-3-bromo-6-nitrobenzaldehyde
CID 171003778

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid (CID 131611062) is (E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid is O=C(O)/C=C/c1c([N+](=O)[O-])ccc(Br)c1F.
What is the InChIKey of (E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid?
The InChIKey is NZFDGKSYKPQDJM-DAFODLJHSA-N. The full InChI is InChI=1S/C9H5BrFNO4/c10-6-2-3-7(12(15)16)5(9(6)11)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+.
What are the key properties of (E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid?
(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid has a molecular weight of 290.04 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 131611062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).