1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide

C16H12N6O2 — CID 668910

IUPAC1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
SMILESN#CCN(CC#N)C(=O)c1cccc(C(=O)N(CC#N)CC#N)c1
InChIInChI=1S/C16H12N6O2/c17-4-8-21(9-5-18)15(23)13-2-1-3-14(12-13)16(24)22(10-6-19)11-7-20/h1-3,12H,8-11H2
InChIKeyWFOMSUWJSCHDBS-UHFFFAOYSA-N
MW320.31 g/mol
LogP0.67
Rot. Bonds6

About 1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide

1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide (PubChem CID 668910) has the molecular formula C16H12N6O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
PubChem CID668910
Molecular FormulaC16H12N6O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
SMILESN#CCN(CC#N)C(=O)c1cccc(C(=O)N(CC#N)CC#N)c1
InChIInChI=1S/C16H12N6O2/c17-4-8-21(9-5-18)15(23)13-2-1-3-14(12-13)16(24)22(10-6-19)11-7-20/h1-3,12H,8-11H2
InChIKeyWFOMSUWJSCHDBS-UHFFFAOYSA-N
XLogP0.67
TPSA135.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide
CID 54921681
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
3-cyano-N-(cyanomethyl)-N-ethylbenzamide
CID 47446256
4-chloro-N,N-bis(cyanomethyl)benzamide
CID 728640
3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 79462556
N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997742
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide
CID 82833195
N-(cyanomethyl)-N-ethylquinoxaline-6-carboxamide
CID 55118335
N,N-bis(cyanomethyl)-4-propylbenzamide
CID 52832525
N,N-bis(cyanomethyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102711862

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide (CID 668910) is 1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide is N#CCN(CC#N)C(=O)c1cccc(C(=O)N(CC#N)CC#N)c1.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide?
The InChIKey is WFOMSUWJSCHDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2/c17-4-8-21(9-5-18)15(23)13-2-1-3-14(12-13)16(24)22(10-6-19)11-7-20/h1-3,12H,8-11H2.
What are the key properties of 1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide?
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide has a molecular weight of 320.31 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 668910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).