2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid

C10H8Cl3NO2 — CID 103232496

IUPAC2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C10H8Cl3NO2/c1-5(10(15)16)4-14-9-3-7(12)6(11)2-8(9)13/h2-3,14H,1,4H2,(H,15,16)
InChIKeyNAGWWVKSNXKBJF-UHFFFAOYSA-N
MW280.54 g/mol
LogP3.70
Rot. Bonds4

About 2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid

2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid (PubChem CID 103232496) has the molecular formula C10H8Cl3NO2 and a molecular weight of 280.54 g/mol. Its IUPAC name is 2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid
PubChem CID103232496
Molecular FormulaC10H8Cl3NO2
Molecular Weight280.54 g/mol
Exact Mass278.96
IUPAC Name2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C10H8Cl3NO2/c1-5(10(15)16)4-14-9-3-7(12)6(11)2-8(9)13/h2-3,14H,1,4H2,(H,15,16)
InChIKeyNAGWWVKSNXKBJF-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid
CID 103250837
2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid
CID 103261363
N-(cyclopropylmethyl)-2-(2,4,5-trichloroanilino)acetamide
CID 29053888
N,N-bis(prop-2-enyl)-2-(2,4,5-trichloroanilino)acetamide
CID 54816391
2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid
CID 164647717
2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid
CID 103238968
2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid
CID 103245520
2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid
CID 130499303
N-(4-methoxyphenyl)-2-(2,4,5-trichloroanilino)acetamide
CID 54816512
N-(3-fluorophenyl)-2-(2,4,5-trichloroanilino)acetamide
CID 29046314
N-(3-bromophenyl)-2-(2,4,5-trichloroanilino)acetamide
CID 28515380
2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid
CID 107575583

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid (CID 103232496) is 2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid is C=C(CNc1cc(Cl)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid?
The InChIKey is NAGWWVKSNXKBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO2/c1-5(10(15)16)4-14-9-3-7(12)6(11)2-8(9)13/h2-3,14H,1,4H2,(H,15,16).
What are the key properties of 2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid?
2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid has a molecular weight of 280.54 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103232496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).