propyl N-(3-methylphenoxy)carbonyliminocarbamate

C12H14N2O4 — CID 140646300

IUPACpropyl N-(3-methylphenoxy)carbonyliminocarbamate
SMILESCCCOC(=O)N=NC(=O)Oc1cccc(C)c1
InChIInChI=1S/C12H14N2O4/c1-3-7-17-11(15)13-14-12(16)18-10-6-4-5-9(2)8-10/h4-6,8H,3,7H2,1-2H3
InChIKeyDUNWKCXGBSNWAK-UHFFFAOYSA-N
MW250.25 g/mol
LogP3.49
Rot. Bonds3

About propyl N-(3-methylphenoxy)carbonyliminocarbamate

propyl N-(3-methylphenoxy)carbonyliminocarbamate (PubChem CID 140646300) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is propyl N-(3-methylphenoxy)carbonyliminocarbamate.

Molecular Properties

Compound Namepropyl N-(3-methylphenoxy)carbonyliminocarbamate
PubChem CID140646300
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namepropyl N-(3-methylphenoxy)carbonyliminocarbamate
SMILESCCCOC(=O)N=NC(=O)Oc1cccc(C)c1
InChIInChI=1S/C12H14N2O4/c1-3-7-17-11(15)13-14-12(16)18-10-6-4-5-9(2)8-10/h4-6,8H,3,7H2,1-2H3
InChIKeyDUNWKCXGBSNWAK-UHFFFAOYSA-N
XLogP3.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 53.49
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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Related Compounds

(3-methylphenyl) N-heptoxycarbonyliminocarbamate
CID 140646181
propyl 2-(3-methylphenoxy)acetate
CID 78907736
(3-methylphenyl) N-cyclopentyloxycarbonyliminocarbamate
CID 140646332
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
(3-methylphenyl) 3-aminopropanoate
CID 82111471
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
2-chloroethyl (3-methylphenyl) carbonate
CID 91704252
propyl N-methyl-N-[2-(3-methylphenoxy)ethyl]carbamate
CID 112738751
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
bis(3-methylphenyl) pentanedioate
CID 70246036

Frequently Asked Questions

What is the IUPAC name of propyl N-(3-methylphenoxy)carbonyliminocarbamate?
The IUPAC name of propyl N-(3-methylphenoxy)carbonyliminocarbamate (CID 140646300) is propyl N-(3-methylphenoxy)carbonyliminocarbamate.
What is the SMILES notation for propyl N-(3-methylphenoxy)carbonyliminocarbamate?
The canonical SMILES for propyl N-(3-methylphenoxy)carbonyliminocarbamate is CCCOC(=O)N=NC(=O)Oc1cccc(C)c1.
What is the InChIKey of propyl N-(3-methylphenoxy)carbonyliminocarbamate?
The InChIKey is DUNWKCXGBSNWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-7-17-11(15)13-14-12(16)18-10-6-4-5-9(2)8-10/h4-6,8H,3,7H2,1-2H3.
What are the key properties of propyl N-(3-methylphenoxy)carbonyliminocarbamate?
propyl N-(3-methylphenoxy)carbonyliminocarbamate has a molecular weight of 250.25 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(3-methylphenoxy)carbonyliminocarbamate is sourced from PubChem (CID 140646300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).