4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide

C12H12BrClN2O — CID 81005730

IUPAC4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O/c1-8(5-6-15)16(2)12(17)9-3-4-10(13)11(14)7-9/h3-4,7-8H,5H2,1-2H3
InChIKeyIFUVQEIVDCSMSN-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.48
Rot. Bonds3

About 4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide

4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide (PubChem CID 81005730) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
PubChem CID81005730
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O/c1-8(5-6-15)16(2)12(17)9-3-4-10(13)11(14)7-9/h3-4,7-8H,5H2,1-2H3
InChIKeyIFUVQEIVDCSMSN-UHFFFAOYSA-N
XLogP3.48
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide
CID 81295295
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3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
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N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
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CID 112551619
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363642
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103841633
N-(1-bromopropan-2-yl)-3-chloro-4-hydroxy-N-methylbenzamide
CID 104555993
3,6-dichloro-N-[(2S)-1-cyanopropan-2-yl]-N-methylpyridine-2-carboxamide
CID 95034090
4-bromo-3-chloro-N-(2-cyanopropyl)benzamide
CID 81002442

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide?
The IUPAC name of 4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide (CID 81005730) is 4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide?
The canonical SMILES for 4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide is CC(CC#N)N(C)C(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide?
The InChIKey is IFUVQEIVDCSMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c1-8(5-6-15)16(2)12(17)9-3-4-10(13)11(14)7-9/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide?
4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide has a molecular weight of 315.60 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide is sourced from PubChem (CID 81005730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).