isocyanic acid;3-methylidenepentane

C8H14N2O2 — CID 175123930

IUPACisocyanic acid;3-methylidenepentane
SMILESC=C(CC)CC.N=C=O.N=C=O
InChIInChI=1S/C6H12.2CHNO/c1-4-6(3)5-2;2*2-1-3/h3-5H2,1-2H3;2*2H
InChIKeyDKJOXMSGLMKHRT-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.16
Rot. Bonds2

About isocyanic acid;3-methylidenepentane

isocyanic acid;3-methylidenepentane (PubChem CID 175123930) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is isocyanic acid;3-methylidenepentane.

Molecular Properties

Compound Nameisocyanic acid;3-methylidenepentane
PubChem CID175123930
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nameisocyanic acid;3-methylidenepentane
SMILESC=C(CC)CC.N=C=O.N=C=O
InChIInChI=1S/C6H12.2CHNO/c1-4-6(3)5-2;2*2-1-3/h3-5H2,1-2H3;2*2H
InChIKeyDKJOXMSGLMKHRT-UHFFFAOYSA-N
XLogP2.16
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
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

Isocyanic acid;methylidenecyclohexane
CID 87122855
Isocyanic acid;2-methylprop-1-ene
CID 87264830
Isocyanic acid;2-methylpent-1-ene
CID 87988236
Isocyanic acid;2-methylbut-1-ene
CID 88248744
1,4-Dimethylidenecyclohexane;isocyanic acid
CID 88397032
1,3-Dimethylidenecyclohexane;isocyanic acid
CID 118093748
Isocyanic acid;2-methylpent-2-ene
CID 172697462
Isocyanic acid;bis(2-methylprop-1-ene)
CID 172851052
2,3-Dimethylbut-1-ene;isocyanic acid
CID 175339326

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;3-methylidenepentane?
The IUPAC name of isocyanic acid;3-methylidenepentane (CID 175123930) is isocyanic acid;3-methylidenepentane.
What is the SMILES notation for isocyanic acid;3-methylidenepentane?
The canonical SMILES for isocyanic acid;3-methylidenepentane is C=C(CC)CC.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;3-methylidenepentane?
The InChIKey is DKJOXMSGLMKHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.2CHNO/c1-4-6(3)5-2;2*2-1-3/h3-5H2,1-2H3;2*2H.
What are the key properties of isocyanic acid;3-methylidenepentane?
isocyanic acid;3-methylidenepentane has a molecular weight of 170.21 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;3-methylidenepentane is sourced from PubChem (CID 175123930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).