benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid

C21H16N4O3 — CID 174727909

IUPACbenzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
SMILESN#Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1C#N.Nc1ccccc1N
InChIInChI=1S/C15H8N2O3.C6H8N2/c16-8-11-3-6-14(7-12(11)9-17)20-13-4-1-10(2-5-13)15(18)19;7-5-3-1-2-4-6(5)8/h1-7H,(H,18,19);1-4H,7-8H2
InChIKeyNQNIIYRARQGTBL-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.77
Rot. Bonds3

About benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid

benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid (PubChem CID 174727909) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid.

Molecular Properties

Compound Namebenzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
PubChem CID174727909
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Namebenzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
SMILESN#Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1C#N.Nc1ccccc1N
InChIInChI=1S/C15H8N2O3.C6H8N2/c16-8-11-3-6-14(7-12(11)9-17)20-13-4-1-10(2-5-13)15(18)19;7-5-3-1-2-4-6(5)8/h1-7H,(H,18,19);1-4H,7-8H2
InChIKeyNQNIIYRARQGTBL-UHFFFAOYSA-N
XLogP3.77
TPSA146.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic 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

4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
[2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate
CID 3876519
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
2-[4-(3,4-dicyanophenoxy)phenyl]acetamide
CID 118858046
4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide
CID 10886540
(3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate
CID 2221409
4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid
CID 122388831
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid?
The IUPAC name of benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid (CID 174727909) is benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid.
What is the SMILES notation for benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid?
The canonical SMILES for benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid is N#Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1C#N.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid?
The InChIKey is NQNIIYRARQGTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O3.C6H8N2/c16-8-11-3-6-14(7-12(11)9-17)20-13-4-1-10(2-5-13)15(18)19;7-5-3-1-2-4-6(5)8/h1-7H,(H,18,19);1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid?
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid is sourced from PubChem (CID 174727909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).