3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide

C12H12Cl2N2O — CID 94697054

IUPAC3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)C(C)(C)C#N
InChIInChI=1S/C12H12Cl2N2O/c1-12(2,7-15)16(3)11(17)8-4-5-9(13)10(14)6-8/h4-6H,1-3H3
InChIKeyRUIUIHKXTAXAQR-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.37
Rot. Bonds2

About 3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide

3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide (PubChem CID 94697054) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide
PubChem CID94697054
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)C(C)(C)C#N
InChIInChI=1S/C12H12Cl2N2O/c1-12(2,7-15)16(3)11(17)8-4-5-9(13)10(14)6-8/h4-6H,1-3H3
InChIKeyRUIUIHKXTAXAQR-UHFFFAOYSA-N
XLogP3.37
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide?
The IUPAC name of 3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide (CID 94697054) is 3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide?
The canonical SMILES for 3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide is CN(C(=O)c1ccc(Cl)c(Cl)c1)C(C)(C)C#N.
What is the InChIKey of 3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide?
The InChIKey is RUIUIHKXTAXAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-12(2,7-15)16(3)11(17)8-4-5-9(13)10(14)6-8/h4-6H,1-3H3.
What are the key properties of 3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide?
3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide has a molecular weight of 271.15 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide is sourced from PubChem (CID 94697054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).