5-isocyanato-2-methylpent-1-en-3-ol

C7H11NO2 — CID 87975302

IUPAC5-isocyanato-2-methylpent-1-en-3-ol
SMILESC=C(C)C(O)CCN=C=O
InChIInChI=1S/C7H11NO2/c1-6(2)7(10)3-4-8-5-9/h7,10H,1,3-4H2,2H3
InChIKeyLDQLXMAAUDRFAW-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.65
Rot. Bonds4

About 5-isocyanato-2-methylpent-1-en-3-ol

5-isocyanato-2-methylpent-1-en-3-ol (PubChem CID 87975302) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 5-isocyanato-2-methylpent-1-en-3-ol.

Molecular Properties

Compound Name5-isocyanato-2-methylpent-1-en-3-ol
PubChem CID87975302
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name5-isocyanato-2-methylpent-1-en-3-ol
SMILESC=C(C)C(O)CCN=C=O
InChIInChI=1S/C7H11NO2/c1-6(2)7(10)3-4-8-5-9/h7,10H,1,3-4H2,2H3
InChIKeyLDQLXMAAUDRFAW-UHFFFAOYSA-N
XLogP0.65
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-ethyl-1,5-diisocyanatopentane
CID 18990756
1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol
CID 57244145
3-isocyanatopropyl-methyl-bis(prop-1-en-2-yloxy)silane
CID 15606908
2,6-dimethylhept-1-en-3-ol
CID 13208265
1,3-diisocyanatobutane
CID 22019922
6-isocyanato-2-methylhex-1-en-3-one
CID 23105048
(3S)-3-hydroxy-4-methylpent-4-enoic acid
CID 75481565
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
3,4-difluoro-1-isocyanatohexane
CID 151804401
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
CID 98048489
5-hydroxy-6-methylhept-6-enoic acid
CID 22417308
2-isocyanatoethanol;isocyanic acid
CID 146464763

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-2-methylpent-1-en-3-ol?
The IUPAC name of 5-isocyanato-2-methylpent-1-en-3-ol (CID 87975302) is 5-isocyanato-2-methylpent-1-en-3-ol.
What is the SMILES notation for 5-isocyanato-2-methylpent-1-en-3-ol?
The canonical SMILES for 5-isocyanato-2-methylpent-1-en-3-ol is C=C(C)C(O)CCN=C=O.
What is the InChIKey of 5-isocyanato-2-methylpent-1-en-3-ol?
The InChIKey is LDQLXMAAUDRFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(2)7(10)3-4-8-5-9/h7,10H,1,3-4H2,2H3.
What are the key properties of 5-isocyanato-2-methylpent-1-en-3-ol?
5-isocyanato-2-methylpent-1-en-3-ol has a molecular weight of 141.17 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-2-methylpent-1-en-3-ol is sourced from PubChem (CID 87975302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).