[2-[bis(cyanomethyl)carbamoyl]phenyl] acetate

C13H11N3O3 — CID 3362935

IUPAC[2-[bis(cyanomethyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N(CC#N)CC#N
InChIInChI=1S/C13H11N3O3/c1-10(17)19-12-5-3-2-4-11(12)13(18)16(8-6-14)9-7-15/h2-5H,8-9H2,1H3
InChIKeyPEQPYWLCWNAIJH-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.10
Rot. Bonds4

About [2-[bis(cyanomethyl)carbamoyl]phenyl] acetate

[2-[bis(cyanomethyl)carbamoyl]phenyl] acetate (PubChem CID 3362935) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is [2-[bis(cyanomethyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[bis(cyanomethyl)carbamoyl]phenyl] acetate
PubChem CID3362935
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name[2-[bis(cyanomethyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N(CC#N)CC#N
InChIInChI=1S/C13H11N3O3/c1-10(17)19-12-5-3-2-4-11(12)13(18)16(8-6-14)9-7-15/h2-5H,8-9H2,1H3
InChIKeyPEQPYWLCWNAIJH-UHFFFAOYSA-N
XLogP1.10
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(cyanomethyl)-2-iodobenzamide
CID 615773
4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide
CID 113296051
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
N,N-bis(2-cyanoethyl)-2-ethoxybenzamide
CID 2207652
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide
CID 17310338
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
CID 142770173
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309

Frequently Asked Questions

What is the IUPAC name of [2-[bis(cyanomethyl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[bis(cyanomethyl)carbamoyl]phenyl] acetate (CID 3362935) is [2-[bis(cyanomethyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[bis(cyanomethyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[bis(cyanomethyl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N(CC#N)CC#N.
What is the InChIKey of [2-[bis(cyanomethyl)carbamoyl]phenyl] acetate?
The InChIKey is PEQPYWLCWNAIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-10(17)19-12-5-3-2-4-11(12)13(18)16(8-6-14)9-7-15/h2-5H,8-9H2,1H3.
What are the key properties of [2-[bis(cyanomethyl)carbamoyl]phenyl] acetate?
[2-[bis(cyanomethyl)carbamoyl]phenyl] acetate has a molecular weight of 257.25 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(cyanomethyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 3362935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).