methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate

C8H12N2O3 — CID 90472667

IUPACmethyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate
SMILESCOC(=O)N/N=C1\CCC(C)C1=O
InChIInChI=1S/C8H12N2O3/c1-5-3-4-6(7(5)11)9-10-8(12)13-2/h5H,3-4H2,1-2H3,(H,10,12)/b9-6+
InChIKeyHXUIJFNCRKCELW-RMKNXTFCSA-N
MW184.19 g/mol
LogP0.70
Rot. Bonds1

About methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate

methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate (PubChem CID 90472667) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate
PubChem CID90472667
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Namemethyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate
SMILESCOC(=O)N/N=C1\CCC(C)C1=O
InChIInChI=1S/C8H12N2O3/c1-5-3-4-6(7(5)11)9-10-8(12)13-2/h5H,3-4H2,1-2H3,(H,10,12)/b9-6+
InChIKeyHXUIJFNCRKCELW-RMKNXTFCSA-N
XLogP0.70
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate?
The IUPAC name of methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate (CID 90472667) is methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate.
What is the SMILES notation for methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate?
The canonical SMILES for methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate is COC(=O)N/N=C1\CCC(C)C1=O.
What is the InChIKey of methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate?
The InChIKey is HXUIJFNCRKCELW-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5-3-4-6(7(5)11)9-10-8(12)13-2/h5H,3-4H2,1-2H3,(H,10,12)/b9-6+.
What are the key properties of methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate?
methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate has a molecular weight of 184.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(3-methyl-2-oxocyclopentylidene)amino]carbamate is sourced from PubChem (CID 90472667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).