2-chloro-1-isocyanato-3-methylbutane

C6H10ClNO — CID 57195138

IUPAC2-chloro-1-isocyanato-3-methylbutane
SMILESCC(C)C(Cl)CN=C=O
InChIInChI=1S/C6H10ClNO/c1-5(2)6(7)3-8-4-9/h5-6H,3H2,1-2H3
InChIKeyRSDUUMCTNVTGSD-UHFFFAOYSA-N
MW147.60 g/mol
LogP1.59
Rot. Bonds3

About 2-chloro-1-isocyanato-3-methylbutane

2-chloro-1-isocyanato-3-methylbutane (PubChem CID 57195138) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is 2-chloro-1-isocyanato-3-methylbutane.

Molecular Properties

Compound Name2-chloro-1-isocyanato-3-methylbutane
PubChem CID57195138
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name2-chloro-1-isocyanato-3-methylbutane
SMILESCC(C)C(Cl)CN=C=O
InChIInChI=1S/C6H10ClNO/c1-5(2)6(7)3-8-4-9/h5-6H,3H2,1-2H3
InChIKeyRSDUUMCTNVTGSD-UHFFFAOYSA-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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Related Compounds

2-fluoro-1-isocyanato-3-methylbutane
CID 84762307
2-bromo-1-isocyanato-3-methylbutane
CID 57238037
1-isocyanato-2-methoxy-3-methylbutane
CID 105428461
2-chloro-3-isocyanatopropanenitrile
CID 12568233
2-iodo-1-isocyanato-3,3-dimethylbutane
CID 14875004
(1-chloro-2-isocyanatoethyl) acetate
CID 12509708
1,4-bis(1-isocyanatopropan-2-yl)benzene
CID 22162040
2-fluoro-1-isocyanato-4-methylpentane
CID 84762891
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
CID 98048489
1-isocyanatobutan-2-ol
CID 20685313
1-isocyanato-2-(isocyanatomethyl)pentane
CID 89070001
1,3-diisocyanato-2-methylpentane
CID 89195944

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-isocyanato-3-methylbutane?
The IUPAC name of 2-chloro-1-isocyanato-3-methylbutane (CID 57195138) is 2-chloro-1-isocyanato-3-methylbutane.
What is the SMILES notation for 2-chloro-1-isocyanato-3-methylbutane?
The canonical SMILES for 2-chloro-1-isocyanato-3-methylbutane is CC(C)C(Cl)CN=C=O.
What is the InChIKey of 2-chloro-1-isocyanato-3-methylbutane?
The InChIKey is RSDUUMCTNVTGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO/c1-5(2)6(7)3-8-4-9/h5-6H,3H2,1-2H3.
What are the key properties of 2-chloro-1-isocyanato-3-methylbutane?
2-chloro-1-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 2-chloro-1-isocyanato-3-methylbutane is sourced from PubChem (CID 57195138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).