phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate

C12H14N2O4 — CID 15073140

IUPACphenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
SMILESCC(C)(C)OC(=O)/N=N/C(=O)Oc1ccccc1
InChIInChI=1S/C12H14N2O4/c1-12(2,3)18-11(16)14-13-10(15)17-9-7-5-4-6-8-9/h4-8H,1-3H3/b14-13+
InChIKeyVEWAMMXSVAREAN-BUHFOSPRSA-N
MW250.25 g/mol
LogP3.57
Rot. Bonds1

About phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate

phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate (PubChem CID 15073140) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate.

Molecular Properties

Compound Namephenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
PubChem CID15073140
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namephenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
SMILESCC(C)(C)OC(=O)/N=N/C(=O)Oc1ccccc1
InChIInChI=1S/C12H14N2O4/c1-12(2,3)18-11(16)14-13-10(15)17-9-7-5-4-6-8-9/h4-8H,1-3H3/b14-13+
InChIKeyVEWAMMXSVAREAN-BUHFOSPRSA-N
XLogP3.57
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate?
The IUPAC name of phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate (CID 15073140) is phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate.
What is the SMILES notation for phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate?
The canonical SMILES for phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate is CC(C)(C)OC(=O)/N=N/C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate?
The InChIKey is VEWAMMXSVAREAN-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2,3)18-11(16)14-13-10(15)17-9-7-5-4-6-8-9/h4-8H,1-3H3/b14-13+.
What are the key properties of phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate?
phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate has a molecular weight of 250.25 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate is sourced from PubChem (CID 15073140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).