ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate

C8H12N2O4 — CID 15110581

IUPACethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate
SMILESCCOC(=O)N(C(=O)N=C=O)C(C)C
InChIInChI=1S/C8H12N2O4/c1-4-14-8(13)10(6(2)3)7(12)9-5-11/h6H,4H2,1-3H3
InChIKeyDPUXEJMPQDHUCK-UHFFFAOYSA-N
MW200.19 g/mol
LogP1.31
Rot. Bonds2

About ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate

ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate (PubChem CID 15110581) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nameethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate
PubChem CID15110581
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Nameethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate
SMILESCCOC(=O)N(C(=O)N=C=O)C(C)C
InChIInChI=1S/C8H12N2O4/c1-4-14-8(13)10(6(2)3)7(12)9-5-11/h6H,4H2,1-3H3
InChIKeyDPUXEJMPQDHUCK-UHFFFAOYSA-N
XLogP1.31
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate?
The IUPAC name of ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate (CID 15110581) is ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate.
What is the SMILES notation for ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate?
The canonical SMILES for ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate is CCOC(=O)N(C(=O)N=C=O)C(C)C.
What is the InChIKey of ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate?
The InChIKey is DPUXEJMPQDHUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-4-14-8(13)10(6(2)3)7(12)9-5-11/h6H,4H2,1-3H3.
What are the key properties of ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate?
ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate has a molecular weight of 200.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-carbonisocyanatidoyl-N-propan-2-ylcarbamate is sourced from PubChem (CID 15110581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).