2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid

C10H9Br2NO2 — CID 103247263

IUPAC2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C10H9Br2NO2/c1-6(10(14)15)5-13-9-3-2-7(11)4-8(9)12/h2-4,13H,1,5H2,(H,14,15)
InChIKeyHTLWYXKIHLLOOX-UHFFFAOYSA-N
MW335.00 g/mol
LogP3.26
Rot. Bonds4

About 2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid

2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid (PubChem CID 103247263) has the molecular formula C10H9Br2NO2 and a molecular weight of 335.00 g/mol. Its IUPAC name is 2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid
PubChem CID103247263
Molecular FormulaC10H9Br2NO2
Molecular Weight335.00 g/mol
Exact Mass332.90
IUPAC Name2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C10H9Br2NO2/c1-6(10(14)15)5-13-9-3-2-7(11)4-8(9)12/h2-4,13H,1,5H2,(H,14,15)
InChIKeyHTLWYXKIHLLOOX-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.00
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid
CID 103238968
5-bromo-2-(2-bromoprop-2-enylamino)benzoic acid
CID 114895980
2-(2,4-dibromoanilino)-N-(2,6-dichlorophenyl)acetamide
CID 60687966
2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid
CID 103232496
3-(2,4-dibromoanilino)-3-oxopropanoic acid
CID 62230789
2-(2-amino-4-bromoanilino)acetic acid
CID 62253312
2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid
CID 103243958
3-(2,4-dibromoanilino)-N,N-dimethylpropanamide
CID 61473010
2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid
CID 107575583
N-(1-cyanocycloheptyl)-2-(2,4-dibromoanilino)acetamide
CID 55532584
5-bromo-2-(2,4-dibromoanilino)benzoic acid
CID 12925320
2-(2,4-dibromoanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide
CID 46502237

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid (CID 103247263) is 2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid is C=C(CNc1ccc(Br)cc1Br)C(=O)O.
What is the InChIKey of 2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid?
The InChIKey is HTLWYXKIHLLOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2NO2/c1-6(10(14)15)5-13-9-3-2-7(11)4-8(9)12/h2-4,13H,1,5H2,(H,14,15).
What are the key properties of 2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid?
2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid has a molecular weight of 335.00 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103247263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).