2-isocyanatoethyl 3-chloro-2-methylpropanoate

C7H10ClNO3 — CID 86067354

IUPAC2-isocyanatoethyl 3-chloro-2-methylpropanoate
SMILESCC(CCl)C(=O)OCCN=C=O
InChIInChI=1S/C7H10ClNO3/c1-6(4-8)7(11)12-3-2-9-5-10/h6H,2-4H2,1H3
InChIKeyXRKHCMXCTWSWPV-UHFFFAOYSA-N
MW191.61 g/mol
LogP0.74
Rot. Bonds5

About 2-isocyanatoethyl 3-chloro-2-methylpropanoate

2-isocyanatoethyl 3-chloro-2-methylpropanoate (PubChem CID 86067354) has the molecular formula C7H10ClNO3 and a molecular weight of 191.61 g/mol. Its IUPAC name is 2-isocyanatoethyl 3-chloro-2-methylpropanoate.

Molecular Properties

Compound Name2-isocyanatoethyl 3-chloro-2-methylpropanoate
PubChem CID86067354
Molecular FormulaC7H10ClNO3
Molecular Weight191.61 g/mol
Exact Mass191.03
IUPAC Name2-isocyanatoethyl 3-chloro-2-methylpropanoate
SMILESCC(CCl)C(=O)OCCN=C=O
InChIInChI=1S/C7H10ClNO3/c1-6(4-8)7(11)12-3-2-9-5-10/h6H,2-4H2,1H3
InChIKeyXRKHCMXCTWSWPV-UHFFFAOYSA-N
XLogP0.74
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.61
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethyl 3-chloro-2-methylpropanoate?
The IUPAC name of 2-isocyanatoethyl 3-chloro-2-methylpropanoate (CID 86067354) is 2-isocyanatoethyl 3-chloro-2-methylpropanoate.
What is the SMILES notation for 2-isocyanatoethyl 3-chloro-2-methylpropanoate?
The canonical SMILES for 2-isocyanatoethyl 3-chloro-2-methylpropanoate is CC(CCl)C(=O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl 3-chloro-2-methylpropanoate?
The InChIKey is XRKHCMXCTWSWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO3/c1-6(4-8)7(11)12-3-2-9-5-10/h6H,2-4H2,1H3.
What are the key properties of 2-isocyanatoethyl 3-chloro-2-methylpropanoate?
2-isocyanatoethyl 3-chloro-2-methylpropanoate has a molecular weight of 191.61 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl 3-chloro-2-methylpropanoate is sourced from PubChem (CID 86067354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).