2-isocyanato-3-methylbutane

C6H11NO — CID 53399131

IUPAC2-isocyanato-3-methylbutane
SMILESCC(C)C(C)N=C=O
InChIInChI=1S/C6H11NO/c1-5(2)6(3)7-4-8/h5-6H,1-3H3
InChIKeyUCSWKSXDJYECKQ-UHFFFAOYSA-N
MW113.16 g/mol
LogP1.37
Rot. Bonds2

About 2-isocyanato-3-methylbutane

2-isocyanato-3-methylbutane (PubChem CID 53399131) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 2-isocyanato-3-methylbutane.

Molecular Properties

Compound Name2-isocyanato-3-methylbutane
PubChem CID53399131
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name2-isocyanato-3-methylbutane
SMILESCC(C)C(C)N=C=O
InChIInChI=1S/C6H11NO/c1-5(2)6(3)7-4-8/h5-6H,1-3H3
InChIKeyUCSWKSXDJYECKQ-UHFFFAOYSA-N
XLogP1.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-isocyanato-3-methylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2-chloro-3-isocyanatobutane
CID 163897337
2-isocyanato-3-methylpentane
CID 63109842
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol
CID 88767941
3-isocyanatobutan-2-yl acetate
CID 90360581
N'-(3-methylbutan-2-yl)methanediimine;hydrochloride
CID 87645161
(2R)-1-chloro-2-isocyanato-3-methylbutane
CID 101070723
(2-isocyanato-1-phenylpropyl)benzene
CID 91369259
1-(disulfanyl)-1-isocyanatoethane
CID 174657976
(2R)-1,1,1-trifluoro-2-isocyanatopropane
CID 86277446
[(1R)-1-isocyanatoethyl]cyclohexane
CID 51387275
2-isocyanatopropane;2-methylprop-2-enoic acid
CID 157126951

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-methylbutane?
The IUPAC name of 2-isocyanato-3-methylbutane (CID 53399131) is 2-isocyanato-3-methylbutane.
What is the SMILES notation for 2-isocyanato-3-methylbutane?
The canonical SMILES for 2-isocyanato-3-methylbutane is CC(C)C(C)N=C=O.
What is the InChIKey of 2-isocyanato-3-methylbutane?
The InChIKey is UCSWKSXDJYECKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-5(2)6(3)7-4-8/h5-6H,1-3H3.
What are the key properties of 2-isocyanato-3-methylbutane?
2-isocyanato-3-methylbutane has a molecular weight of 113.16 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-methylbutane is sourced from PubChem (CID 53399131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).