3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid

C15H11Cl2NO2 — CID 58307548

IUPAC3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid
SMILESO=C(O)c1cccc(/C=N/Cc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C15H11Cl2NO2/c16-13-5-11(6-14(17)7-13)9-18-8-10-2-1-3-12(4-10)15(19)20/h1-8H,9H2,(H,19,20)/b18-8+
InChIKeyIRJHNXKIPRRUCP-QGMBQPNBSA-N
MW308.16 g/mol
LogP4.31
Rot. Bonds4

About 3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid

3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid (PubChem CID 58307548) has the molecular formula C15H11Cl2NO2 and a molecular weight of 308.16 g/mol. Its IUPAC name is 3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid
PubChem CID58307548
Molecular FormulaC15H11Cl2NO2
Molecular Weight308.16 g/mol
Exact Mass307.02
IUPAC Name3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid
SMILESO=C(O)c1cccc(/C=N/Cc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C15H11Cl2NO2/c16-13-5-11(6-14(17)7-13)9-18-8-10-2-1-3-12(4-10)15(19)20/h1-8H,9H2,(H,19,20)/b18-8+
InChIKeyIRJHNXKIPRRUCP-QGMBQPNBSA-N
XLogP4.31
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 142242456
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid
CID 177143134
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
benzoic acid;3-chlorobenzoic acid
CID 162034638
3-(2-methylprop-1-enyl)benzoic acid
CID 144799452
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
3-(2-bromoethenyl)benzoic acid
CID 151248021
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
[3-(benzyliminomethyl)phenyl]methanamine
CID 130181633
3-[(3,5-dichlorophenyl)carbamoyl]benzoic acid
CID 43452757
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid?
The IUPAC name of 3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid (CID 58307548) is 3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid.
What is the SMILES notation for 3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid?
The canonical SMILES for 3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid is O=C(O)c1cccc(/C=N/Cc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid?
The InChIKey is IRJHNXKIPRRUCP-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H11Cl2NO2/c16-13-5-11(6-14(17)7-13)9-18-8-10-2-1-3-12(4-10)15(19)20/h1-8H,9H2,(H,19,20)/b18-8+.
What are the key properties of 3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid?
3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid has a molecular weight of 308.16 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid is sourced from PubChem (CID 58307548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).