2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid

C10H10N2O2 — CID 131081776

IUPAC2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
SMILESC[C@@H](N)c1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C10H10N2O2/c1-6(12)8-3-2-7(5-11)4-9(8)10(13)14/h2-4,6H,12H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyFHDTXUNNSFSSCK-ZCFIWIBFSA-N
MW190.20 g/mol
LogP1.28
Rot. Bonds2

About 2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid

2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid (PubChem CID 131081776) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid.

Molecular Properties

Compound Name2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
PubChem CID131081776
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
SMILESC[C@@H](N)c1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C10H10N2O2/c1-6(12)8-3-2-7(5-11)4-9(8)10(13)14/h2-4,6H,12H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyFHDTXUNNSFSSCK-ZCFIWIBFSA-N
XLogP1.28
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
5-cyano-2-propan-2-ylbenzenecarbothioic S-acid
CID 141177242
4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
4-(1-aminoethyl)-3-methoxybenzonitrile
CID 130000093
5-cyano-2-ethoxybenzoic acid
CID 51712745
5-cyano-2-formylbenzoic acid
CID 130827836
2-(2-amino-5-cyanophenyl)propanoic acid
CID 130135497
5-cyano-2-[methyl(sulfanyl)amino]benzoic acid
CID 142166276
4-cyano-2-iodobenzoic acid
CID 53404296
4-cyano-2-(methylamino)benzoic acid
CID 130869011
4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile
CID 177368141
3-[(1R)-1-aminoethyl]-1H-indole-6-carbonitrile
CID 107917700

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid?
The IUPAC name of 2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid (CID 131081776) is 2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid.
What is the SMILES notation for 2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid?
The canonical SMILES for 2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid is C[C@@H](N)c1ccc(C#N)cc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid?
The InChIKey is FHDTXUNNSFSSCK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-6(12)8-3-2-7(5-11)4-9(8)10(13)14/h2-4,6H,12H2,1H3,(H,13,14)/t6-/m1/s1.
What are the key properties of 2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid?
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid is sourced from PubChem (CID 131081776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).