N,N-bis(cyanomethyl)-2-iodobenzamide

C11H8IN3O — CID 615773

IUPACN,N-bis(cyanomethyl)-2-iodobenzamide
SMILESN#CCN(CC#N)C(=O)c1ccccc1I
InChIInChI=1S/C11H8IN3O/c12-10-4-2-1-3-9(10)11(16)15(7-5-13)8-6-14/h1-4H,7-8H2
InChIKeyKHXRYIIJXJHDAR-UHFFFAOYSA-N
MW325.11 g/mol
LogP1.78
Rot. Bonds3

About N,N-bis(cyanomethyl)-2-iodobenzamide

N,N-bis(cyanomethyl)-2-iodobenzamide (PubChem CID 615773) has the molecular formula C11H8IN3O and a molecular weight of 325.11 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2-iodobenzamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2-iodobenzamide
PubChem CID615773
Molecular FormulaC11H8IN3O
Molecular Weight325.11 g/mol
Exact Mass324.97
IUPAC NameN,N-bis(cyanomethyl)-2-iodobenzamide
SMILESN#CCN(CC#N)C(=O)c1ccccc1I
InChIInChI=1S/C11H8IN3O/c12-10-4-2-1-3-9(10)11(16)15(7-5-13)8-6-14/h1-4H,7-8H2
InChIKeyKHXRYIIJXJHDAR-UHFFFAOYSA-N
XLogP1.78
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide
CID 60612844
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
2-[carboxymethyl-(2-iodobenzoyl)amino]acetic acid
CID 63651599
N-cyano-2-iodo-N-methylbenzamide
CID 130884636
[2-[bis(cyanomethyl)carbamoyl]phenyl] acetate
CID 3362935
N,N-bis(cyanomethyl)-1H-indole-4-carboxamide
CID 43582545
2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide
CID 11110554
N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide
CID 17310338
2-amino-N,N-bis(cyanomethyl)pyridine-3-carboxamide
CID 62152670
3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide
CID 112574281
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
N-but-2-ynyl-2-iodo-N-methylbenzamide
CID 14943568

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2-iodobenzamide?
The IUPAC name of N,N-bis(cyanomethyl)-2-iodobenzamide (CID 615773) is N,N-bis(cyanomethyl)-2-iodobenzamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2-iodobenzamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2-iodobenzamide is N#CCN(CC#N)C(=O)c1ccccc1I.
What is the InChIKey of N,N-bis(cyanomethyl)-2-iodobenzamide?
The InChIKey is KHXRYIIJXJHDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8IN3O/c12-10-4-2-1-3-9(10)11(16)15(7-5-13)8-6-14/h1-4H,7-8H2.
What are the key properties of N,N-bis(cyanomethyl)-2-iodobenzamide?
N,N-bis(cyanomethyl)-2-iodobenzamide has a molecular weight of 325.11 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-2-iodobenzamide is sourced from PubChem (CID 615773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).