4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile

C12H13BrN2O2 — CID 117038319

IUPAC4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile
SMILESCOc1ccc(Br)cc1N(C)CC(=O)CC#N
InChIInChI=1S/C12H13BrN2O2/c1-15(8-10(16)5-6-14)11-7-9(13)3-4-12(11)17-2/h3-4,7H,5,8H2,1-2H3
InChIKeyRVQUWNLSHFTMBQ-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.38
Rot. Bonds5

About 4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile

4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile (PubChem CID 117038319) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile
PubChem CID117038319
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile
SMILESCOc1ccc(Br)cc1N(C)CC(=O)CC#N
InChIInChI=1S/C12H13BrN2O2/c1-15(8-10(16)5-6-14)11-7-9(13)3-4-12(11)17-2/h3-4,7H,5,8H2,1-2H3
InChIKeyRVQUWNLSHFTMBQ-UHFFFAOYSA-N
XLogP2.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile
CID 117038334
N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193399
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
5-bromo-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257749
2-amino-N-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 82502070
4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038516
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135209
4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220273
N-(5-bromo-2-methoxyphenyl)-N-methyl-2-oxoacetamide
CID 115166038
3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol
CID 115224713
N-(5-bromo-2-methoxyphenyl)-N-methyl-3-sulfanylpropanamide
CID 115167730
N-(5-bromo-2-methoxyphenyl)-3-chloro-N-methylpropanamide
CID 115162399

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile?
The IUPAC name of 4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile (CID 117038319) is 4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile.
What is the SMILES notation for 4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile?
The canonical SMILES for 4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile is COc1ccc(Br)cc1N(C)CC(=O)CC#N.
What is the InChIKey of 4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile?
The InChIKey is RVQUWNLSHFTMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-15(8-10(16)5-6-14)11-7-9(13)3-4-12(11)17-2/h3-4,7H,5,8H2,1-2H3.
What are the key properties of 4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile?
4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile has a molecular weight of 297.15 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile is sourced from PubChem (CID 117038319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).