isocyanic acid;propan-2-amine

C4H10N2O — CID 172845143

IUPACisocyanic acid;propan-2-amine
SMILESCC(C)N.N=C=O
InChIInChI=1S/C3H9N.CHNO/c1-3(2)4;2-1-3/h3H,4H2,1-2H3;2H
InChIKeyXHWCDZYXJVAFQH-UHFFFAOYSA-N
MW102.14 g/mol
LogP0.25
Rot. Bonds

About isocyanic acid;propan-2-amine

isocyanic acid;propan-2-amine (PubChem CID 172845143) has the molecular formula C4H10N2O and a molecular weight of 102.14 g/mol. Its IUPAC name is isocyanic acid;propan-2-amine.

Molecular Properties

Compound Nameisocyanic acid;propan-2-amine
PubChem CID172845143
Molecular FormulaC4H10N2O
Molecular Weight102.14 g/mol
Exact Mass102.08
IUPAC Nameisocyanic acid;propan-2-amine
SMILESCC(C)N.N=C=O
InChIInChI=1S/C3H9N.CHNO/c1-3(2)4;2-1-3/h3H,4H2,1-2H3;2H
InChIKeyXHWCDZYXJVAFQH-UHFFFAOYSA-N
XLogP0.25
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.14
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-fluoropropane;isocyanic acid
CID 175283113
isocyanic acid;propan-2-ylsilane
CID 173368662
hydrazine;isocyanic acid
CID 88746590
ethane;isocyanic acid;trihydrate
CID 174647363
oxosilver;propan-2-amine
CID 158348273
isocyanic acid;zirconium
CID 173007129
isocyanic acid;nickel
CID 88815088
isocyanic acid;trihydrochloride
CID 172863898
CID 87228309
CID 87228309
isocyanic acid;hydrate
CID 19755102
isocyanic acid;sulfane
CID 161242825
isocyanic acid;hydrofluoride
CID 175035145

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;propan-2-amine?
The IUPAC name of isocyanic acid;propan-2-amine (CID 172845143) is isocyanic acid;propan-2-amine.
What is the SMILES notation for isocyanic acid;propan-2-amine?
The canonical SMILES for isocyanic acid;propan-2-amine is CC(C)N.N=C=O.
What is the InChIKey of isocyanic acid;propan-2-amine?
The InChIKey is XHWCDZYXJVAFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N.CHNO/c1-3(2)4;2-1-3/h3H,4H2,1-2H3;2H.
What are the key properties of isocyanic acid;propan-2-amine?
isocyanic acid;propan-2-amine has a molecular weight of 102.14 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;propan-2-amine is sourced from PubChem (CID 172845143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).