2-bromo-1-isocyanato-3-methylbutane

C6H10BrNO — CID 57238037

IUPAC2-bromo-1-isocyanato-3-methylbutane
SMILESCC(C)C(Br)CN=C=O
InChIInChI=1S/C6H10BrNO/c1-5(2)6(7)3-8-4-9/h5-6H,3H2,1-2H3
InChIKeyPPUPTLCAVUXCKZ-UHFFFAOYSA-N
MW192.06 g/mol
LogP1.74
Rot. Bonds3

About 2-bromo-1-isocyanato-3-methylbutane

2-bromo-1-isocyanato-3-methylbutane (PubChem CID 57238037) has the molecular formula C6H10BrNO and a molecular weight of 192.06 g/mol. Its IUPAC name is 2-bromo-1-isocyanato-3-methylbutane.

Molecular Properties

Compound Name2-bromo-1-isocyanato-3-methylbutane
PubChem CID57238037
Molecular FormulaC6H10BrNO
Molecular Weight192.06 g/mol
Exact Mass190.99
IUPAC Name2-bromo-1-isocyanato-3-methylbutane
SMILESCC(C)C(Br)CN=C=O
InChIInChI=1S/C6H10BrNO/c1-5(2)6(7)3-8-4-9/h5-6H,3H2,1-2H3
InChIKeyPPUPTLCAVUXCKZ-UHFFFAOYSA-N
XLogP1.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.06
LogP ≤ 51.74
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-chloro-1-isocyanato-3-methylbutane
CID 57195138
2-fluoro-1-isocyanato-3-methylbutane
CID 84762307
1-isocyanato-2-methoxy-3-methylbutane
CID 105428461
2-iodo-1-isocyanato-3,3-dimethylbutane
CID 14875004
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
2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane
CID 141395723
1-isocyanato-2-(isocyanatomethyl)heptane
CID 159176194

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-isocyanato-3-methylbutane?
The IUPAC name of 2-bromo-1-isocyanato-3-methylbutane (CID 57238037) is 2-bromo-1-isocyanato-3-methylbutane.
What is the SMILES notation for 2-bromo-1-isocyanato-3-methylbutane?
The canonical SMILES for 2-bromo-1-isocyanato-3-methylbutane is CC(C)C(Br)CN=C=O.
What is the InChIKey of 2-bromo-1-isocyanato-3-methylbutane?
The InChIKey is PPUPTLCAVUXCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO/c1-5(2)6(7)3-8-4-9/h5-6H,3H2,1-2H3.
What are the key properties of 2-bromo-1-isocyanato-3-methylbutane?
2-bromo-1-isocyanato-3-methylbutane has a molecular weight of 192.06 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-isocyanato-3-methylbutane is sourced from PubChem (CID 57238037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).