3-(isocyanatomethyl)-2,4-dimethylpent-2-ene

C9H15NO — CID 58801055

IUPAC3-(isocyanatomethyl)-2,4-dimethylpent-2-ene
SMILESCC(C)=C(CN=C=O)C(C)C
InChIInChI=1S/C9H15NO/c1-7(2)9(8(3)4)5-10-6-11/h7H,5H2,1-4H3
InChIKeyXEJCOBSZSPJHEK-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.31
Rot. Bonds3

About 3-(isocyanatomethyl)-2,4-dimethylpent-2-ene

3-(isocyanatomethyl)-2,4-dimethylpent-2-ene (PubChem CID 58801055) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-(isocyanatomethyl)-2,4-dimethylpent-2-ene.

Molecular Properties

Compound Name3-(isocyanatomethyl)-2,4-dimethylpent-2-ene
PubChem CID58801055
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-(isocyanatomethyl)-2,4-dimethylpent-2-ene
SMILESCC(C)=C(CN=C=O)C(C)C
InChIInChI=1S/C9H15NO/c1-7(2)9(8(3)4)5-10-6-11/h7H,5H2,1-4H3
InChIKeyXEJCOBSZSPJHEK-UHFFFAOYSA-N
XLogP2.31
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.31
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine
CID 141465847
isocyanatomethanol
CID 22134319
2-chloro-1-isocyanato-3-methylbutane
CID 57195138
4-isocyanatobutyl 2-methylpropanoate
CID 163727175
deuteriooxy(isocyanato)methane
CID 162782214
2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid
CID 174532466
1-isocyanato-4-methylpentane
CID 12705326
2-bromo-1-isocyanato-3-methylbutane
CID 57238037
1-isocyanatobutan-2-ol
CID 20685313
2-fluoro-1-isocyanato-3-methylbutane
CID 84762307
3-hydroxy-1-isocyanatopent-4-en-2-one
CID 57023210
5-isocyanato-2-methylpent-1-en-3-ol
CID 87975302

Frequently Asked Questions

What is the IUPAC name of 3-(isocyanatomethyl)-2,4-dimethylpent-2-ene?
The IUPAC name of 3-(isocyanatomethyl)-2,4-dimethylpent-2-ene (CID 58801055) is 3-(isocyanatomethyl)-2,4-dimethylpent-2-ene.
What is the SMILES notation for 3-(isocyanatomethyl)-2,4-dimethylpent-2-ene?
The canonical SMILES for 3-(isocyanatomethyl)-2,4-dimethylpent-2-ene is CC(C)=C(CN=C=O)C(C)C.
What is the InChIKey of 3-(isocyanatomethyl)-2,4-dimethylpent-2-ene?
The InChIKey is XEJCOBSZSPJHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(2)9(8(3)4)5-10-6-11/h7H,5H2,1-4H3.
What are the key properties of 3-(isocyanatomethyl)-2,4-dimethylpent-2-ene?
3-(isocyanatomethyl)-2,4-dimethylpent-2-ene has a molecular weight of 153.22 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanatomethyl)-2,4-dimethylpent-2-ene is sourced from PubChem (CID 58801055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).