3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide

C12H13BrN2O — CID 99605664

IUPAC3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)N[C@H](C)CC#N)c1
InChIInChI=1S/C12H13BrN2O/c1-8-5-10(7-11(13)6-8)12(16)15-9(2)3-4-14/h5-7,9H,3H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyAULXBHNUQRPWTA-SECBINFHSA-N
MW281.15 g/mol
LogP2.79
Rot. Bonds3

About 3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide

3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide (PubChem CID 99605664) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
PubChem CID99605664
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)N[C@H](C)CC#N)c1
InChIInChI=1S/C12H13BrN2O/c1-8-5-10(7-11(13)6-8)12(16)15-9(2)3-4-14/h5-7,9H,3H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyAULXBHNUQRPWTA-SECBINFHSA-N
XLogP2.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide
CID 62091701
N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide
CID 112688314
3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide
CID 104852582
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide
CID 104851568
3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 104852533
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3-bromo-5-methyl-N-(3-oxopentan-2-yl)benzamide
CID 104851606
3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 99636875
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
4-bromo-N-(1-cyanopropan-2-yl)-3-hydroxybenzamide
CID 103872840
3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide
CID 104853017
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide (CID 99605664) is 3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide is Cc1cc(Br)cc(C(=O)N[C@H](C)CC#N)c1.
What is the InChIKey of 3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide?
The InChIKey is AULXBHNUQRPWTA-SECBINFHSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-8-5-10(7-11(13)6-8)12(16)15-9(2)3-4-14/h5-7,9H,3H2,1-2H3,(H,15,16)/t9-/m1/s1.
What are the key properties of 3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide?
3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide has a molecular weight of 281.15 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide is sourced from PubChem (CID 99605664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).