diaminomethylidenecarbamoyloxymethyl 2-phenylacetate

C11H13N3O4 — CID 146031564

IUPACdiaminomethylidenecarbamoyloxymethyl 2-phenylacetate
SMILESNC(N)=NC(=O)OCOC(=O)Cc1ccccc1
InChIInChI=1S/C11H13N3O4/c12-10(13)14-11(16)18-7-17-9(15)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,16)
InChIKeyGIWKMYXTIFQHKB-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.14
Rot. Bonds4

About diaminomethylidenecarbamoyloxymethyl 2-phenylacetate

diaminomethylidenecarbamoyloxymethyl 2-phenylacetate (PubChem CID 146031564) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is diaminomethylidenecarbamoyloxymethyl 2-phenylacetate.

Molecular Properties

Compound Namediaminomethylidenecarbamoyloxymethyl 2-phenylacetate
PubChem CID146031564
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Namediaminomethylidenecarbamoyloxymethyl 2-phenylacetate
SMILESNC(N)=NC(=O)OCOC(=O)Cc1ccccc1
InChIInChI=1S/C11H13N3O4/c12-10(13)14-11(16)18-7-17-9(15)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,16)
InChIKeyGIWKMYXTIFQHKB-UHFFFAOYSA-N
XLogP0.14
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethyl 2-phenylacetate
CID 121486345
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
CID 139775168
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
2,2-dichloroethyl 2-phenylacetate
CID 102088308
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
CID 174393592
CID 174393592
chlorosyl 2-phenylacetate
CID 142625224
CID 172801156
CID 172801156
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
(2-phenylacetyl)oxy formate
CID 173278028

Frequently Asked Questions

What is the IUPAC name of diaminomethylidenecarbamoyloxymethyl 2-phenylacetate?
The IUPAC name of diaminomethylidenecarbamoyloxymethyl 2-phenylacetate (CID 146031564) is diaminomethylidenecarbamoyloxymethyl 2-phenylacetate.
What is the SMILES notation for diaminomethylidenecarbamoyloxymethyl 2-phenylacetate?
The canonical SMILES for diaminomethylidenecarbamoyloxymethyl 2-phenylacetate is NC(N)=NC(=O)OCOC(=O)Cc1ccccc1.
What is the InChIKey of diaminomethylidenecarbamoyloxymethyl 2-phenylacetate?
The InChIKey is GIWKMYXTIFQHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-10(13)14-11(16)18-7-17-9(15)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,16).
What are the key properties of diaminomethylidenecarbamoyloxymethyl 2-phenylacetate?
diaminomethylidenecarbamoyloxymethyl 2-phenylacetate has a molecular weight of 251.24 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidenecarbamoyloxymethyl 2-phenylacetate is sourced from PubChem (CID 146031564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).