3,4-diisocyanatohept-1-ene

C9H12N2O2 — CID 18755112

IUPAC3,4-diisocyanatohept-1-ene
SMILESC=CC(N=C=O)C(CCC)N=C=O
InChIInChI=1S/C9H12N2O2/c1-3-5-9(11-7-13)8(4-2)10-6-12/h4,8-9H,2-3,5H2,1H3
InChIKeyWVCRFYKFNDVILG-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.38
Rot. Bonds6

About 3,4-diisocyanatohept-1-ene

3,4-diisocyanatohept-1-ene (PubChem CID 18755112) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3,4-diisocyanatohept-1-ene.

Molecular Properties

Compound Name3,4-diisocyanatohept-1-ene
PubChem CID18755112
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3,4-diisocyanatohept-1-ene
SMILESC=CC(N=C=O)C(CCC)N=C=O
InChIInChI=1S/C9H12N2O2/c1-3-5-9(11-7-13)8(4-2)10-6-12/h4,8-9H,2-3,5H2,1H3
InChIKeyWVCRFYKFNDVILG-UHFFFAOYSA-N
XLogP1.38
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3R)-3-isocyanatohex-1-ene
CID 122392573
4-Isocyanatooct-1-ene
CID 87122727
3-Isocyanatooct-1-ene
CID 87578132
3-Isocyanatohept-1-ene
CID 88652121
9-Isocyanatodec-1-ene;isocyanatoethane
CID 88775937
3-Isocyanatohex-1-ene
CID 135390003
(3S)-3-isocyanatohex-1-ene
CID 137353008
3,7-Diisocyanato-2-methylhept-1-ene
CID 138601604
3,4-Diisocyanatocyclohexene
CID 154545663
5,9-Diisocyanatonon-1-ene
CID 155224783
7-Isocyanatohept-1-ene;5-isocyanatopent-1-ene
CID 175414166

Frequently Asked Questions

What is the IUPAC name of 3,4-diisocyanatohept-1-ene?
The IUPAC name of 3,4-diisocyanatohept-1-ene (CID 18755112) is 3,4-diisocyanatohept-1-ene.
What is the SMILES notation for 3,4-diisocyanatohept-1-ene?
The canonical SMILES for 3,4-diisocyanatohept-1-ene is C=CC(N=C=O)C(CCC)N=C=O.
What is the InChIKey of 3,4-diisocyanatohept-1-ene?
The InChIKey is WVCRFYKFNDVILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-5-9(11-7-13)8(4-2)10-6-12/h4,8-9H,2-3,5H2,1H3.
What are the key properties of 3,4-diisocyanatohept-1-ene?
3,4-diisocyanatohept-1-ene has a molecular weight of 180.21 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diisocyanatohept-1-ene is sourced from PubChem (CID 18755112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).