ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate

C14H11N5O2 — CID 168606743

IUPACethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C14H11N5O2/c1-2-21-14(20)19-12-5-3-11(4-6-12)18-13(9-17)10(7-15)8-16/h3-6,18H,2H2,1H3,(H,19,20)
InChIKeyFQUMHVKDWSXFAO-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.49
Rot. Bonds4

About ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate

ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate (PubChem CID 168606743) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
PubChem CID168606743
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Nameethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C14H11N5O2/c1-2-21-14(20)19-12-5-3-11(4-6-12)18-13(9-17)10(7-15)8-16/h3-6,18H,2H2,1H3,(H,19,20)
InChIKeyFQUMHVKDWSXFAO-UHFFFAOYSA-N
XLogP2.49
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4-(4-cyanoanilino)phenyl]carbamate
CID 112990074
ethane;ethyl N-(4-methylphenyl)carbamate
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N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl N-[4-(pentan-3-ylamino)phenyl]carbamate
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ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
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2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168610772
ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate
CID 102582273
ethyl N-[4-(2,2-dimethoxyethylamino)phenyl]carbamate
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CID 43703972

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate?
The IUPAC name of ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate (CID 168606743) is ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate is CCOC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate?
The InChIKey is FQUMHVKDWSXFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c1-2-21-14(20)19-12-5-3-11(4-6-12)18-13(9-17)10(7-15)8-16/h3-6,18H,2H2,1H3,(H,19,20).
What are the key properties of ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate?
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate has a molecular weight of 281.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate is sourced from PubChem (CID 168606743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).