3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide

C12H10BrN3O — CID 79462556

IUPAC3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC#N)CC#N)cc1Br
InChIInChI=1S/C12H10BrN3O/c1-9-2-3-10(8-11(9)13)12(17)16(6-4-14)7-5-15/h2-3,8H,6-7H2,1H3
InChIKeyOWDINMQPUHAYLK-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.25
Rot. Bonds3

About 3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide

3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide (PubChem CID 79462556) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
PubChem CID79462556
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC#N)CC#N)cc1Br
InChIInChI=1S/C12H10BrN3O/c1-9-2-3-10(8-11(9)13)12(17)16(6-4-14)7-5-15/h2-3,8H,6-7H2,1H3
InChIKeyOWDINMQPUHAYLK-UHFFFAOYSA-N
XLogP2.25
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 63195064
3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
CID 79467465
3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide
CID 113330065
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
CID 669334
4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
CID 80973820
3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide
CID 79459673
4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide
CID 61041630
4-chloro-N,N-bis(cyanomethyl)benzamide
CID 728640
3-bromo-N,4-dimethyl-N-pentan-3-ylbenzamide
CID 79466930
N-(2-amino-2-oxoethyl)-3-bromo-N,4-dimethylbenzamide
CID 79466936

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide (CID 79462556) is 3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide is Cc1ccc(C(=O)N(CC#N)CC#N)cc1Br.
What is the InChIKey of 3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide?
The InChIKey is OWDINMQPUHAYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c1-9-2-3-10(8-11(9)13)12(17)16(6-4-14)7-5-15/h2-3,8H,6-7H2,1H3.
What are the key properties of 3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide?
3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide has a molecular weight of 292.14 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide is sourced from PubChem (CID 79462556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).