4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid

C16H17N5O2 — CID 169338216

IUPAC4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
SMILESN#CC(C#N)=NNc1cc(C(=O)O)ccc1N1CCCCCC1
InChIInChI=1S/C16H17N5O2/c17-10-13(11-18)19-20-14-9-12(16(22)23)5-6-15(14)21-7-3-1-2-4-8-21/h5-6,9,20H,1-4,7-8H2,(H,22,23)
InChIKeyJKSMJZWNAASGIZ-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.58
Rot. Bonds4

About 4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid

4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid (PubChem CID 169338216) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
PubChem CID169338216
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
SMILESN#CC(C#N)=NNc1cc(C(=O)O)ccc1N1CCCCCC1
InChIInChI=1S/C16H17N5O2/c17-10-13(11-18)19-20-14-9-12(16(22)23)5-6-15(14)21-7-3-1-2-4-8-21/h5-6,9,20H,1-4,7-8H2,(H,22,23)
InChIKeyJKSMJZWNAASGIZ-UHFFFAOYSA-N
XLogP2.58
TPSA112.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-yl]hydrazinylidene]propanedinitrile
CID 169340242
2-[[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339282
2-[(5-chloro-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile
CID 169339155
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 172932112
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169339178
2-[[2-(piperidine-1-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169340413
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
2-[(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)hydrazinylidene]propanedinitrile
CID 169340570
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid?
The IUPAC name of 4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid (CID 169338216) is 4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid is N#CC(C#N)=NNc1cc(C(=O)O)ccc1N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid?
The InChIKey is JKSMJZWNAASGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c17-10-13(11-18)19-20-14-9-12(16(22)23)5-6-15(14)21-7-3-1-2-4-8-21/h5-6,9,20H,1-4,7-8H2,(H,22,23).
What are the key properties of 4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid?
4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid has a molecular weight of 311.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 169338216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).