1-(dimethylamino)ethyl carbamate;isocyanic acid

C6H13N3O3 — CID 88526700

IUPAC1-(dimethylamino)ethyl carbamate;isocyanic acid
SMILESCC(OC(N)=O)N(C)C.N=C=O
InChIInChI=1S/C5H12N2O2.CHNO/c1-4(7(2)3)9-5(6)8;2-1-3/h4H,1-3H3,(H2,6,8);2H
InChIKeyPKCQHXHYVOXAAO-UHFFFAOYSA-N
MW175.19 g/mol
LogP-0.11
Rot. Bonds2

About 1-(dimethylamino)ethyl carbamate;isocyanic acid

1-(dimethylamino)ethyl carbamate;isocyanic acid (PubChem CID 88526700) has the molecular formula C6H13N3O3 and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-(dimethylamino)ethyl carbamate;isocyanic acid.

Molecular Properties

Compound Name1-(dimethylamino)ethyl carbamate;isocyanic acid
PubChem CID88526700
Molecular FormulaC6H13N3O3
Molecular Weight175.19 g/mol
Exact Mass175.10
IUPAC Name1-(dimethylamino)ethyl carbamate;isocyanic acid
SMILESCC(OC(N)=O)N(C)C.N=C=O
InChIInChI=1S/C5H12N2O2.CHNO/c1-4(7(2)3)9-5(6)8;2-1-3/h4H,1-3H3,(H2,6,8);2H
InChIKeyPKCQHXHYVOXAAO-UHFFFAOYSA-N
XLogP-0.11
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethyl carbamate;isocyanic acid?
The IUPAC name of 1-(dimethylamino)ethyl carbamate;isocyanic acid (CID 88526700) is 1-(dimethylamino)ethyl carbamate;isocyanic acid.
What is the SMILES notation for 1-(dimethylamino)ethyl carbamate;isocyanic acid?
The canonical SMILES for 1-(dimethylamino)ethyl carbamate;isocyanic acid is CC(OC(N)=O)N(C)C.N=C=O.
What is the InChIKey of 1-(dimethylamino)ethyl carbamate;isocyanic acid?
The InChIKey is PKCQHXHYVOXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2.CHNO/c1-4(7(2)3)9-5(6)8;2-1-3/h4H,1-3H3,(H2,6,8);2H.
What are the key properties of 1-(dimethylamino)ethyl carbamate;isocyanic acid?
1-(dimethylamino)ethyl carbamate;isocyanic acid has a molecular weight of 175.19 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethyl carbamate;isocyanic acid is sourced from PubChem (CID 88526700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).