3,4-dichloroaniline;2-methylprop-2-enoic acid

C10H11Cl2NO2 — CID 70417764

IUPAC3,4-dichloroaniline;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.C4H6O2/c7-5-2-1-4(9)3-6(5)8;1-3(2)4(5)6/h1-3H,9H2;1H2,2H3,(H,5,6)
InChIKeyNKUOXPLQXGAGGS-UHFFFAOYSA-N
MW248.11 g/mol
LogP3.22
Rot. Bonds1

About 3,4-dichloroaniline;2-methylprop-2-enoic acid

3,4-dichloroaniline;2-methylprop-2-enoic acid (PubChem CID 70417764) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is 3,4-dichloroaniline;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3,4-dichloroaniline;2-methylprop-2-enoic acid
PubChem CID70417764
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Name3,4-dichloroaniline;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.C4H6O2/c7-5-2-1-4(9)3-6(5)8;1-3(2)4(5)6/h1-3H,9H2;1H2,2H3,(H,5,6)
InChIKeyNKUOXPLQXGAGGS-UHFFFAOYSA-N
XLogP3.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid
CID 155562364
3,4-Dichloroaniline;2,2,2-trifluoroacetic acid
CID 69030073
4-Chloroanilinium 3-carboxyprop-2-enoate
CID 177860745
(3,4-Dichlorophenyl)azanium;2,2,2-trifluoroacetate
CID 134105162
2-[(3,4-Dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid
CID 172017112
4-(3,4-Dichloroanilino)-2-methylidene-4-oxobutanoic acid
CID 13003184
3-(3,4-Dichloroanilino)oxycarbonyl-2-ethylpent-2-enoic acid
CID 53768023
4-(3,4-Dichloroanilino)oxy-2,3-dimethyl-4-oxobut-2-enoic acid
CID 54288977
1-(3,4-dichloroanilino)-2H-pyridine-5-carboxylic acid
CID 54429559
Bis(3,4-dichloroaniline);propanedioic acid
CID 67822400
3,4-Dichloroaniline;propanoic acid
CID 67914619
2-Cyano-4-hydroxybut-2-enoic acid;3,4-dichloroaniline
CID 68129781

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloroaniline;2-methylprop-2-enoic acid?
The IUPAC name of 3,4-dichloroaniline;2-methylprop-2-enoic acid (CID 70417764) is 3,4-dichloroaniline;2-methylprop-2-enoic acid.
What is the SMILES notation for 3,4-dichloroaniline;2-methylprop-2-enoic acid?
The canonical SMILES for 3,4-dichloroaniline;2-methylprop-2-enoic acid is C=C(C)C(=O)O.Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloroaniline;2-methylprop-2-enoic acid?
The InChIKey is NKUOXPLQXGAGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N.C4H6O2/c7-5-2-1-4(9)3-6(5)8;1-3(2)4(5)6/h1-3H,9H2;1H2,2H3,(H,5,6).
What are the key properties of 3,4-dichloroaniline;2-methylprop-2-enoic acid?
3,4-dichloroaniline;2-methylprop-2-enoic acid has a molecular weight of 248.11 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloroaniline;2-methylprop-2-enoic acid is sourced from PubChem (CID 70417764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).