(2R)-1-chloro-2-isocyanato-3-methylbutane

C6H10ClNO — CID 101070723

IUPAC(2R)-1-chloro-2-isocyanato-3-methylbutane
SMILESCC(C)[C@H](CCl)N=C=O
InChIInChI=1S/C6H10ClNO/c1-5(2)6(3-7)8-4-9/h5-6H,3H2,1-2H3/t6-/m0/s1
InChIKeyRNQADOBQBFUVSD-LURJTMIESA-N
MW147.60 g/mol
LogP1.59
Rot. Bonds3

About (2R)-1-chloro-2-isocyanato-3-methylbutane

(2R)-1-chloro-2-isocyanato-3-methylbutane (PubChem CID 101070723) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is (2R)-1-chloro-2-isocyanato-3-methylbutane.

Molecular Properties

Compound Name(2R)-1-chloro-2-isocyanato-3-methylbutane
PubChem CID101070723
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name(2R)-1-chloro-2-isocyanato-3-methylbutane
SMILESCC(C)[C@H](CCl)N=C=O
InChIInChI=1S/C6H10ClNO/c1-5(2)6(3-7)8-4-9/h5-6H,3H2,1-2H3/t6-/m0/s1
InChIKeyRNQADOBQBFUVSD-LURJTMIESA-N
XLogP1.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.60
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2R)-1-chloro-2-isocyanato-3-methylbutane?
The IUPAC name of (2R)-1-chloro-2-isocyanato-3-methylbutane (CID 101070723) is (2R)-1-chloro-2-isocyanato-3-methylbutane.
What is the SMILES notation for (2R)-1-chloro-2-isocyanato-3-methylbutane?
The canonical SMILES for (2R)-1-chloro-2-isocyanato-3-methylbutane is CC(C)[C@H](CCl)N=C=O.
What is the InChIKey of (2R)-1-chloro-2-isocyanato-3-methylbutane?
The InChIKey is RNQADOBQBFUVSD-LURJTMIESA-N. The full InChI is InChI=1S/C6H10ClNO/c1-5(2)6(3-7)8-4-9/h5-6H,3H2,1-2H3/t6-/m0/s1.
What are the key properties of (2R)-1-chloro-2-isocyanato-3-methylbutane?
(2R)-1-chloro-2-isocyanato-3-methylbutane has a molecular weight of 147.60 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-chloro-2-isocyanato-3-methylbutane is sourced from PubChem (CID 101070723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).