3,7-diisocyanato-2-methylhept-1-ene

C10H14N2O2 — CID 138601604

IUPAC3,7-diisocyanato-2-methylhept-1-ene
SMILESC=C(C)C(CCCCN=C=O)N=C=O
InChIInChI=1S/C10H14N2O2/c1-9(2)10(12-8-14)5-3-4-6-11-7-13/h10H,1,3-6H2,2H3
InChIKeyVUFZCLQGDHSHAV-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.77
Rot. Bonds7

About 3,7-diisocyanato-2-methylhept-1-ene

3,7-diisocyanato-2-methylhept-1-ene (PubChem CID 138601604) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3,7-diisocyanato-2-methylhept-1-ene.

Molecular Properties

Compound Name3,7-diisocyanato-2-methylhept-1-ene
PubChem CID138601604
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3,7-diisocyanato-2-methylhept-1-ene
SMILESC=C(C)C(CCCCN=C=O)N=C=O
InChIInChI=1S/C10H14N2O2/c1-9(2)10(12-8-14)5-3-4-6-11-7-13/h10H,1,3-6H2,2H3
InChIKeyVUFZCLQGDHSHAV-UHFFFAOYSA-N
XLogP1.77
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

3,4-Diisocyanatohept-1-ene
CID 18755112
1,2-Diisocyanato-3-methylidenecyclohexane
CID 19431835
1-Isocyanato-2-methylidenecyclohexane
CID 19437273
4-Isocyanato-2-methylhept-1-ene
CID 23105150
2-Isocyanato-1,4-dimethylidenecyclohexane
CID 57285440
3-Isocyanatooct-1-ene
CID 87578132
1,3-Diisocyanato-2-methylidenecyclohexane
CID 87993135
2,4-Diisocyanato-1-methylidenecyclohexane
CID 87993318
2-(Diisocyanatomethyl)-3,4-dimethylidenehex-1-ene
CID 88083572
3-Ethyl-5,9-diisocyanatonon-2-ene
CID 88394737
1-Isocyanato-5-methylideneheptane
CID 88565238
2-Isocyanato-1,3-dimethylidenecyclohexane
CID 88604664

Frequently Asked Questions

What is the IUPAC name of 3,7-diisocyanato-2-methylhept-1-ene?
The IUPAC name of 3,7-diisocyanato-2-methylhept-1-ene (CID 138601604) is 3,7-diisocyanato-2-methylhept-1-ene.
What is the SMILES notation for 3,7-diisocyanato-2-methylhept-1-ene?
The canonical SMILES for 3,7-diisocyanato-2-methylhept-1-ene is C=C(C)C(CCCCN=C=O)N=C=O.
What is the InChIKey of 3,7-diisocyanato-2-methylhept-1-ene?
The InChIKey is VUFZCLQGDHSHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-9(2)10(12-8-14)5-3-4-6-11-7-13/h10H,1,3-6H2,2H3.
What are the key properties of 3,7-diisocyanato-2-methylhept-1-ene?
3,7-diisocyanato-2-methylhept-1-ene has a molecular weight of 194.23 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diisocyanato-2-methylhept-1-ene is sourced from PubChem (CID 138601604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).