2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide

C16H13N3 — CID 170026247

IUPAC2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1/C(=N/[H])c1ccc(C#C)cc1
InChIInChI=1S/C16H13N3/c1-2-11-7-9-12(10-8-11)15(17)13-5-3-4-6-14(13)16(18)19/h1,3-10,17H,(H3,18,19)/b17-15+
InChIKeyTVXQSNBONOYXRQ-BMRADRMJSA-N
MW247.30 g/mol
LogP2.37
Rot. Bonds3

About 2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide

2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide (PubChem CID 170026247) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide
PubChem CID170026247
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1/C(=N/[H])c1ccc(C#C)cc1
InChIInChI=1S/C16H13N3/c1-2-11-7-9-12(10-8-11)15(17)13-5-3-4-6-14(13)16(18)19/h1,3-10,17H,(H3,18,19)/b17-15+
InChIKeyTVXQSNBONOYXRQ-BMRADRMJSA-N
XLogP2.37
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide 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

2-(benzenecarboximidoyl)benzenecarbothioamide
CID 87473973
2-prop-1-en-2-ylbenzenecarboximidamide
CID 147713579
2-(trifluoromethyl)benzenecarboximidamide
CID 3266509
2-(4-fluorobenzenecarboximidoyl)aniline
CID 86616565
2-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 42614308
4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile
CID 163687396
benzenecarboximidamide;sulfane
CID 172701796
2-(azocan-1-yl)benzenecarboximidamide
CID 28801457
biphenylene-1,8-dicarboximidamide
CID 71696896
3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile
CID 118682362
benzenecarboximidamide;hydron;chloride
CID 66824376
2-(2-aminoethenyl)benzenecarboximidamide
CID 70572604

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide?
The IUPAC name of 2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide (CID 170026247) is 2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide.
What is the SMILES notation for 2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide?
The canonical SMILES for 2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide is [H]/N=C(\N)c1ccccc1/C(=N/[H])c1ccc(C#C)cc1.
What is the InChIKey of 2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide?
The InChIKey is TVXQSNBONOYXRQ-BMRADRMJSA-N. The full InChI is InChI=1S/C16H13N3/c1-2-11-7-9-12(10-8-11)15(17)13-5-3-4-6-14(13)16(18)19/h1,3-10,17H,(H3,18,19)/b17-15+.
What are the key properties of 2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide?
2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide has a molecular weight of 247.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylbenzenecarboximidoyl)benzenecarboximidamide is sourced from PubChem (CID 170026247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).