ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate

C11H13N3O4 — CID 134895378

IUPACethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate
SMILESCCOC(=O)/N=N/C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C11H13N3O4/c1-3-18-11(16)14-13-10(15)12-8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,12,15)/b14-13+
InChIKeyVSJCAWAUQUQSLC-BUHFOSPRSA-N
MW251.24 g/mol
LogP2.84
Rot. Bonds3

About ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate

ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate (PubChem CID 134895378) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate.

Molecular Properties

Compound Nameethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate
PubChem CID134895378
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Nameethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate
SMILESCCOC(=O)/N=N/C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C11H13N3O4/c1-3-18-11(16)14-13-10(15)12-8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,12,15)/b14-13+
InChIKeyVSJCAWAUQUQSLC-BUHFOSPRSA-N
XLogP2.84
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.84
H-Bond Donors ≤ 51
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

ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
CID 737874
1,3-bis(4-methoxyphenyl)urea
CID 139045428
2-(ethylamino)-N-(4-methoxyphenyl)acetamide
CID 2113294
ethyl (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
[(4-methoxyphenyl)carbamoylamino] propanoate
CID 57108481
(3Z)-3-amino-3-hydroxyimino-N-(4-methoxyphenyl)propanamide
CID 16762435
ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate
CID 138388179
diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate
CID 124632181
[2-(4-methoxyanilino)-2-oxoethyl]carbamic acid
CID 67025275
(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide
CID 6022139
[2-(4-methoxyanilino)-2-oxoethyl] propanoate
CID 7851370

Frequently Asked Questions

What is the IUPAC name of ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate?
The IUPAC name of ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate (CID 134895378) is ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate.
What is the SMILES notation for ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate?
The canonical SMILES for ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate is CCOC(=O)/N=N/C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate?
The InChIKey is VSJCAWAUQUQSLC-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-3-18-11(16)14-13-10(15)12-8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,12,15)/b14-13+.
What are the key properties of ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate?
ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate has a molecular weight of 251.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate is sourced from PubChem (CID 134895378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).