4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide

C11H8Cl2N4O — CID 82833195

IUPAC4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C11H8Cl2N4O/c12-8-5-7(6-9(13)10(8)16)11(18)17(3-1-14)4-2-15/h5-6H,3-4,16H2
InChIKeyUEIOKGGKHVPBKX-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.06
Rot. Bonds3

About 4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide

4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide (PubChem CID 82833195) has the molecular formula C11H8Cl2N4O and a molecular weight of 283.12 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide
PubChem CID82833195
Molecular FormulaC11H8Cl2N4O
Molecular Weight283.12 g/mol
Exact Mass282.01
IUPAC Name4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C11H8Cl2N4O/c12-8-5-7(6-9(13)10(8)16)11(18)17(3-1-14)4-2-15/h5-6H,3-4,16H2
InChIKeyUEIOKGGKHVPBKX-UHFFFAOYSA-N
XLogP2.06
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
4-chloro-N,N-bis(cyanomethyl)benzamide
CID 728640
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
4-amino-3,5-dichloro-N-(2-cyanoethyl)benzamide
CID 82832483
3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide
CID 78805821
4-amino-3,5-dichloro-N-hydroxy-N-methylbenzamide
CID 130956892
3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 63195064
4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
CID 80973820
4-amino-N-benzyl-3,5-dichloro-N-ethylbenzamide
CID 82812598
3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide
CID 112574281
4-amino-3,5-dichloro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 82832639
4-amino-3,5-dichloro-N-hexyl-N-(2-hydroxyethyl)benzamide
CID 82812492

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide?
The IUPAC name of 4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide (CID 82833195) is 4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide?
The canonical SMILES for 4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide is N#CCN(CC#N)C(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide?
The InChIKey is UEIOKGGKHVPBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O/c12-8-5-7(6-9(13)10(8)16)11(18)17(3-1-14)4-2-15/h5-6H,3-4,16H2.
What are the key properties of 4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide?
4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide has a molecular weight of 283.12 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide is sourced from PubChem (CID 82833195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).