methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate

C13H15BrN2O2 — CID 114002510

IUPACmethyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C13H15BrN2O2/c1-8(13(17)18-3)9(2)16-12-6-11(14)5-4-10(12)7-15/h4-6,8-9,16H,1-3H3
InChIKeyVGRVOOFVOMPVDB-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.93
Rot. Bonds4

About methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate

methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate (PubChem CID 114002510) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate
PubChem CID114002510
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Namemethyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C13H15BrN2O2/c1-8(13(17)18-3)9(2)16-12-6-11(14)5-4-10(12)7-15/h4-6,8-9,16H,1-3H3
InChIKeyVGRVOOFVOMPVDB-UHFFFAOYSA-N
XLogP2.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate
CID 79391097
methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate
CID 79391329
4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 107797548
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide
CID 114002534
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
3-amino-N-(5-bromo-2-cyanophenyl)-2-methylpropanamide
CID 107798264
2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide
CID 107798095
4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
CID 107798003
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylpropanamide
CID 107798096
4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 114901948
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate?
The IUPAC name of methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate (CID 114002510) is methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate?
The canonical SMILES for methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate is COC(=O)C(C)C(C)Nc1cc(Br)ccc1C#N.
What is the InChIKey of methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate?
The InChIKey is VGRVOOFVOMPVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8(13(17)18-3)9(2)16-12-6-11(14)5-4-10(12)7-15/h4-6,8-9,16H,1-3H3.
What are the key properties of methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate?
methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate has a molecular weight of 311.18 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate is sourced from PubChem (CID 114002510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).