diisocyanatomethane;ethyl carbamate

C6H9N3O4 — CID 88595874

IUPACdiisocyanatomethane;ethyl carbamate
SMILESCCOC(N)=O.O=C=NCN=C=O
InChIInChI=1S/C3H2N2O2.C3H7NO2/c6-2-4-1-5-3-7;1-2-6-3(4)5/h1H2;2H2,1H3,(H2,4,5)
InChIKeyLVYCMTAZKTZYHU-UHFFFAOYSA-N
MW187.16 g/mol
LogP-0.28
Rot. Bonds3

About diisocyanatomethane;ethyl carbamate

diisocyanatomethane;ethyl carbamate (PubChem CID 88595874) has the molecular formula C6H9N3O4 and a molecular weight of 187.16 g/mol. Its IUPAC name is diisocyanatomethane;ethyl carbamate.

Molecular Properties

Compound Namediisocyanatomethane;ethyl carbamate
PubChem CID88595874
Molecular FormulaC6H9N3O4
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Namediisocyanatomethane;ethyl carbamate
SMILESCCOC(N)=O.O=C=NCN=C=O
InChIInChI=1S/C3H2N2O2.C3H7NO2/c6-2-4-1-5-3-7;1-2-6-3(4)5/h1H2;2H2,1H3,(H2,4,5)
InChIKeyLVYCMTAZKTZYHU-UHFFFAOYSA-N
XLogP-0.28
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (NZ)-N-[amino(ethoxy)methylidene]carbamate
CID 13017809
Ethoxycarbonylguanidine
CID 13462912
2-Ethyl-1-methoxycarbonylisourea
CID 53692308
N-carbethoxy-O-methylisourea
CID 54158122
methyl (NE)-N-[amino(ethoxy)methylidene]carbamate
CID 55285827
Diisocyanate Urea Urethane
CID 86739068
1-Isocyanatoethyl carbamate
CID 87157477
Ethyl carbamate;isocyanic acid
CID 87313127
ethyl carbamate;ethyl N-(diaminomethylidene)carbamate
CID 87829769
Ethyl carbamate;isocyanic acid;urea
CID 88090517
[(1R)-1-(methylideneamino)ethyl] carbamate
CID 163861509
Ethyl carbamate;isocyanic acid
CID 172700489

Frequently Asked Questions

What is the IUPAC name of diisocyanatomethane;ethyl carbamate?
The IUPAC name of diisocyanatomethane;ethyl carbamate (CID 88595874) is diisocyanatomethane;ethyl carbamate.
What is the SMILES notation for diisocyanatomethane;ethyl carbamate?
The canonical SMILES for diisocyanatomethane;ethyl carbamate is CCOC(N)=O.O=C=NCN=C=O.
What is the InChIKey of diisocyanatomethane;ethyl carbamate?
The InChIKey is LVYCMTAZKTZYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O2.C3H7NO2/c6-2-4-1-5-3-7;1-2-6-3(4)5/h1H2;2H2,1H3,(H2,4,5).
What are the key properties of diisocyanatomethane;ethyl carbamate?
diisocyanatomethane;ethyl carbamate has a molecular weight of 187.16 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diisocyanatomethane;ethyl carbamate is sourced from PubChem (CID 88595874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).