ethyl N-ethyl-N-(isocyanatomethyl)carbamate

C7H12N2O3 — CID 165346091

IUPACethyl N-ethyl-N-(isocyanatomethyl)carbamate
SMILESCCOC(=O)N(CC)CN=C=O
InChIInChI=1S/C7H12N2O3/c1-3-9(5-8-6-10)7(11)12-4-2/h3-5H2,1-2H3
InChIKeyVWZJITIIHXRZFQ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.76
Rot. Bonds4

About ethyl N-ethyl-N-(isocyanatomethyl)carbamate

ethyl N-ethyl-N-(isocyanatomethyl)carbamate (PubChem CID 165346091) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl N-ethyl-N-(isocyanatomethyl)carbamate.

Molecular Properties

Compound Nameethyl N-ethyl-N-(isocyanatomethyl)carbamate
PubChem CID165346091
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Nameethyl N-ethyl-N-(isocyanatomethyl)carbamate
SMILESCCOC(=O)N(CC)CN=C=O
InChIInChI=1S/C7H12N2O3/c1-3-9(5-8-6-10)7(11)12-4-2/h3-5H2,1-2H3
InChIKeyVWZJITIIHXRZFQ-UHFFFAOYSA-N
XLogP0.76
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.76
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'}

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Related Compounds

ethyl N-(isocyanatomethyl)-N-methylcarbamate
CID 54373342
ethyl N-carbamoyl-N-ethylcarbamate
CID 88869381
3-ethyl-4H-1,3,5-oxadiazin-2-one
CID 163646192
ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate
CID 15110581
ethyl N-ethyl-N-[ethyl(methyl)carbamoyl]carbamate
CID 160936791

Frequently Asked Questions

What is the IUPAC name of ethyl N-ethyl-N-(isocyanatomethyl)carbamate?
The IUPAC name of ethyl N-ethyl-N-(isocyanatomethyl)carbamate (CID 165346091) is ethyl N-ethyl-N-(isocyanatomethyl)carbamate.
What is the SMILES notation for ethyl N-ethyl-N-(isocyanatomethyl)carbamate?
The canonical SMILES for ethyl N-ethyl-N-(isocyanatomethyl)carbamate is CCOC(=O)N(CC)CN=C=O.
What is the InChIKey of ethyl N-ethyl-N-(isocyanatomethyl)carbamate?
The InChIKey is VWZJITIIHXRZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-3-9(5-8-6-10)7(11)12-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl N-ethyl-N-(isocyanatomethyl)carbamate?
ethyl N-ethyl-N-(isocyanatomethyl)carbamate has a molecular weight of 172.18 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethyl-N-(isocyanatomethyl)carbamate is sourced from PubChem (CID 165346091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).