(2S)-2-isocyanato-2-phenylacetic acid

C9H7NO3 — CID 87542964

IUPAC(2S)-2-isocyanato-2-phenylacetic acid
SMILESO=C=N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C9H7NO3/c11-6-10-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,(H,12,13)/t8-/m0/s1
InChIKeyVLBAAFPRHLOCAN-QMMMGPOBSA-N
MW177.16 g/mol
LogP1.15
Rot. Bonds3

About (2S)-2-isocyanato-2-phenylacetic acid

(2S)-2-isocyanato-2-phenylacetic acid (PubChem CID 87542964) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is (2S)-2-isocyanato-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-isocyanato-2-phenylacetic acid
PubChem CID87542964
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name(2S)-2-isocyanato-2-phenylacetic acid
SMILESO=C=N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C9H7NO3/c11-6-10-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,(H,12,13)/t8-/m0/s1
InChIKeyVLBAAFPRHLOCAN-QMMMGPOBSA-N
XLogP1.15
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

isocyanatomethyl 2-isocyanato-2-phenylacetate
CID 153448864
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
1,2-diisocyanatoethylbenzene;hydron
CID 174912050
2-amino-2-phenylacetic acid;carbamic acid
CID 159174170
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
(2R)-2-isocyanato-2-phenylacetonitrile
CID 124604601
(2-isocyanato-1-phenylpropyl)benzene
CID 91369259
2-amino-2-phenylacetic acid;benzene
CID 18446848
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
CID 87207274
CID 87207274
CID 172809734
CID 172809734
(2S)-2-amino-3,3-diphenylpropanoic acid;carbamic acid
CID 175734272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-isocyanato-2-phenylacetic acid?
The IUPAC name of (2S)-2-isocyanato-2-phenylacetic acid (CID 87542964) is (2S)-2-isocyanato-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-isocyanato-2-phenylacetic acid?
The canonical SMILES for (2S)-2-isocyanato-2-phenylacetic acid is O=C=N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-isocyanato-2-phenylacetic acid?
The InChIKey is VLBAAFPRHLOCAN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H7NO3/c11-6-10-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-isocyanato-2-phenylacetic acid?
(2S)-2-isocyanato-2-phenylacetic acid has a molecular weight of 177.16 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-isocyanato-2-phenylacetic acid is sourced from PubChem (CID 87542964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).