(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid

C10H8BrNO2 — CID 27281633

IUPAC(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
SMILESN#C[C@@H](Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C10H8BrNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4H2,(H,13,14)/t8-/m1/s1
InChIKeyVIIKMPDZOKMEJL-MRVPVSSYSA-N
MW254.08 g/mol
LogP2.22
Rot. Bonds3

About (2R)-3-(3-bromophenyl)-2-cyanopropanoic acid

(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid (PubChem CID 27281633) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is (2R)-3-(3-bromophenyl)-2-cyanopropanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
PubChem CID27281633
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
SMILESN#C[C@@H](Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C10H8BrNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4H2,(H,13,14)/t8-/m1/s1
InChIKeyVIIKMPDZOKMEJL-MRVPVSSYSA-N
XLogP2.22
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-[(3-bromophenyl)methyl]-3-chloropropanenitrile
CID 63215614
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
2-bromo-3-(3-bromophenyl)propanamide
CID 104512986
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232
(2R)-3-(3-bromophenyl)-2-phenoxypropanoic acid
CID 100534593
3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
CID 133245426
3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
CID 104573212
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
(2S)-2-cyano-3-phenylpropanoate
CID 6928308
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-bromophenyl)-2-cyanopropanoic acid?
The IUPAC name of (2R)-3-(3-bromophenyl)-2-cyanopropanoic acid (CID 27281633) is (2R)-3-(3-bromophenyl)-2-cyanopropanoic acid.
What is the SMILES notation for (2R)-3-(3-bromophenyl)-2-cyanopropanoic acid?
The canonical SMILES for (2R)-3-(3-bromophenyl)-2-cyanopropanoic acid is N#C[C@@H](Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-3-(3-bromophenyl)-2-cyanopropanoic acid?
The InChIKey is VIIKMPDZOKMEJL-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4H2,(H,13,14)/t8-/m1/s1.
What are the key properties of (2R)-3-(3-bromophenyl)-2-cyanopropanoic acid?
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid has a molecular weight of 254.08 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-bromophenyl)-2-cyanopropanoic acid is sourced from PubChem (CID 27281633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).