3-isocyanatosilyl-2-methylprop-2-enoic acid

C5H7NO3Si — CID 173377386

IUPAC3-isocyanatosilyl-2-methylprop-2-enoic acid
SMILESCC(=C[SiH2]N=C=O)C(=O)O
InChIInChI=1S/C5H7NO3Si/c1-4(5(8)9)2-10-6-3-7/h2H,10H2,1H3,(H,8,9)
InChIKeyLKEXSRAVCNOQFF-UHFFFAOYSA-N
MW157.20 g/mol
LogP-0.61
Rot. Bonds3

About 3-isocyanatosilyl-2-methylprop-2-enoic acid

3-isocyanatosilyl-2-methylprop-2-enoic acid (PubChem CID 173377386) has the molecular formula C5H7NO3Si and a molecular weight of 157.20 g/mol. Its IUPAC name is 3-isocyanatosilyl-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-isocyanatosilyl-2-methylprop-2-enoic acid
PubChem CID173377386
Molecular FormulaC5H7NO3Si
Molecular Weight157.20 g/mol
Exact Mass157.02
IUPAC Name3-isocyanatosilyl-2-methylprop-2-enoic acid
SMILESCC(=C[SiH2]N=C=O)C(=O)O
InChIInChI=1S/C5H7NO3Si/c1-4(5(8)9)2-10-6-3-7/h2H,10H2,1H3,(H,8,9)
InChIKeyLKEXSRAVCNOQFF-UHFFFAOYSA-N
XLogP-0.61
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-3-methylsilylprop-2-enoic acid
CID 173323180
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;yttrium
CID 76824008
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
2-methyl-6-oxohexa-2,5-dienoic acid
CID 173360477
4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
CID 54092775
3-[bis(trimethylsilyloxy)methylsilyl]-2-methylprop-2-enoic acid
CID 123762143
3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid
CID 175298332
4,4-diamino-2-methylpent-2-enoic acid
CID 173162988
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960

Frequently Asked Questions

What is the IUPAC name of 3-isocyanatosilyl-2-methylprop-2-enoic acid?
The IUPAC name of 3-isocyanatosilyl-2-methylprop-2-enoic acid (CID 173377386) is 3-isocyanatosilyl-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-isocyanatosilyl-2-methylprop-2-enoic acid?
The canonical SMILES for 3-isocyanatosilyl-2-methylprop-2-enoic acid is CC(=C[SiH2]N=C=O)C(=O)O.
What is the InChIKey of 3-isocyanatosilyl-2-methylprop-2-enoic acid?
The InChIKey is LKEXSRAVCNOQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3Si/c1-4(5(8)9)2-10-6-3-7/h2H,10H2,1H3,(H,8,9).
What are the key properties of 3-isocyanatosilyl-2-methylprop-2-enoic acid?
3-isocyanatosilyl-2-methylprop-2-enoic acid has a molecular weight of 157.20 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatosilyl-2-methylprop-2-enoic acid is sourced from PubChem (CID 173377386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).