ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate

C14H14N4O2 — CID 42597306

IUPACethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate
SMILESCCOC(=O)NNc1[nH]c(-c2ccccc2)cc1C#N
InChIInChI=1S/C14H14N4O2/c1-2-20-14(19)18-17-13-11(9-15)8-12(16-13)10-6-4-3-5-7-10/h3-8,16-17H,2H2,1H3,(H,18,19)
InChIKeyPUPFHHCBRSFNEV-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.63
Rot. Bonds4

About ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate

ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate (PubChem CID 42597306) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate
PubChem CID42597306
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Nameethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate
SMILESCCOC(=O)NNc1[nH]c(-c2ccccc2)cc1C#N
InChIInChI=1S/C14H14N4O2/c1-2-20-14(19)18-17-13-11(9-15)8-12(16-13)10-6-4-3-5-7-10/h3-8,16-17H,2H2,1H3,(H,18,19)
InChIKeyPUPFHHCBRSFNEV-UHFFFAOYSA-N
XLogP2.63
TPSA89.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate?
The IUPAC name of ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate (CID 42597306) is ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate.
What is the SMILES notation for ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate?
The canonical SMILES for ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate is CCOC(=O)NNc1[nH]c(-c2ccccc2)cc1C#N.
What is the InChIKey of ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate?
The InChIKey is PUPFHHCBRSFNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-2-20-14(19)18-17-13-11(9-15)8-12(16-13)10-6-4-3-5-7-10/h3-8,16-17H,2H2,1H3,(H,18,19).
What are the key properties of ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate?
ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate has a molecular weight of 270.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3-cyano-5-phenyl-1H-pyrrol-2-yl)amino]carbamate is sourced from PubChem (CID 42597306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).