3-isocyanopropoxymethylcyclopropane

C8H13NO — CID 156621080

IUPAC3-isocyanopropoxymethylcyclopropane
SMILES[C-]#[N+]CCCOCC1CC1
InChIInChI=1S/C8H13NO/c1-9-5-2-6-10-7-8-3-4-8/h8H,2-7H2
InChIKeyJBPYSTQMGZINBJ-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.72
Rot. Bonds5

About 3-isocyanopropoxymethylcyclopropane

3-isocyanopropoxymethylcyclopropane (PubChem CID 156621080) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-isocyanopropoxymethylcyclopropane.

Molecular Properties

Compound Name3-isocyanopropoxymethylcyclopropane
PubChem CID156621080
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-isocyanopropoxymethylcyclopropane
SMILES[C-]#[N+]CCCOCC1CC1
InChIInChI=1S/C8H13NO/c1-9-5-2-6-10-7-8-3-4-8/h8H,2-7H2
InChIKeyJBPYSTQMGZINBJ-UHFFFAOYSA-N
XLogP1.72
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

cyclopropylmethoxymethylcyclopropane;hydron
CID 175036707
3-(cyclopropylmethoxy)-N-methylpropan-1-amine
CID 60697422
dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane
CID 161458556
3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 21422024
sodium 2-(cyclopropylmethoxy)ethanesulfinate
CID 165455321
3-(cyclopentylmethoxy)propan-1-amine
CID 62344405
3-methylbutoxymethylcyclopropane
CID 58970607
4-bromobutoxymethylcyclopentane
CID 66323692
2-[2-(cyclopropylmethoxy)ethyl]oxirane
CID 126983130
2-[2-[2-(cyclopropylmethoxy)ethoxy]ethoxymethyl]oxirane
CID 89079137
1,4-bis(2-ethenoxyethoxymethyl)cyclohexane
CID 71370153
methyl 4-(cyclopropylmethoxy)butanoate
CID 43378160

Frequently Asked Questions

What is the IUPAC name of 3-isocyanopropoxymethylcyclopropane?
The IUPAC name of 3-isocyanopropoxymethylcyclopropane (CID 156621080) is 3-isocyanopropoxymethylcyclopropane.
What is the SMILES notation for 3-isocyanopropoxymethylcyclopropane?
The canonical SMILES for 3-isocyanopropoxymethylcyclopropane is [C-]#[N+]CCCOCC1CC1.
What is the InChIKey of 3-isocyanopropoxymethylcyclopropane?
The InChIKey is JBPYSTQMGZINBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-9-5-2-6-10-7-8-3-4-8/h8H,2-7H2.
What are the key properties of 3-isocyanopropoxymethylcyclopropane?
3-isocyanopropoxymethylcyclopropane has a molecular weight of 139.20 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanopropoxymethylcyclopropane is sourced from PubChem (CID 156621080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).