(2S)-2-(4-methylphenyl)-2-nitrosoacetic acid

C9H9NO3 — CID 89021238

IUPAC(2S)-2-(4-methylphenyl)-2-nitrosoacetic acid
SMILESCc1ccc([C@H](N=O)C(=O)O)cc1
InChIInChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)8(10-13)9(11)12/h2-5,8H,1H3,(H,11,12)/t8-/m0/s1
InChIKeyKTHVRODEVUXWTG-QMMMGPOBSA-N
MW179.17 g/mol
LogP1.89
Rot. Bonds3

About (2S)-2-(4-methylphenyl)-2-nitrosoacetic acid

(2S)-2-(4-methylphenyl)-2-nitrosoacetic acid (PubChem CID 89021238) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)-2-nitrosoacetic acid.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)-2-nitrosoacetic acid
PubChem CID89021238
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(2S)-2-(4-methylphenyl)-2-nitrosoacetic acid
SMILESCc1ccc([C@H](N=O)C(=O)O)cc1
InChIInChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)8(10-13)9(11)12/h2-5,8H,1H3,(H,11,12)/t8-/m0/s1
InChIKeyKTHVRODEVUXWTG-QMMMGPOBSA-N
XLogP1.89
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
CID 54042500
(2R,3S)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoic acid
CID 67807121
2-methylpropanoic acid;1,4-xylene
CID 142846820
1-methyl-4-(1-nitrosopropyl)benzene
CID 90998450
carbonic acid;1,4-xylene
CID 89415214
2-(4-methylphenyl)but-3-ynoic acid
CID 175065471
2-aminooxy-2-(4-methylphenyl)acetic acid
CID 105439251
2-(4-methylphenyl)propanoyl chloride
CID 14946079
(2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid
CID 54539704
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
(2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 58703528
2-amino-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]propanoic acid
CID 103258828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)-2-nitrosoacetic acid?
The IUPAC name of (2S)-2-(4-methylphenyl)-2-nitrosoacetic acid (CID 89021238) is (2S)-2-(4-methylphenyl)-2-nitrosoacetic acid.
What is the SMILES notation for (2S)-2-(4-methylphenyl)-2-nitrosoacetic acid?
The canonical SMILES for (2S)-2-(4-methylphenyl)-2-nitrosoacetic acid is Cc1ccc([C@H](N=O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)-2-nitrosoacetic acid?
The InChIKey is KTHVRODEVUXWTG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)8(10-13)9(11)12/h2-5,8H,1H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)-2-nitrosoacetic acid?
(2S)-2-(4-methylphenyl)-2-nitrosoacetic acid has a molecular weight of 179.17 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)-2-nitrosoacetic acid is sourced from PubChem (CID 89021238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).