(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate

C15H12N2O3 — CID 9386135

IUPAC(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCc2ccccc2C#N)c1
InChIInChI=1S/C15H12N2O3/c1-10(18)13-6-14(17-8-13)15(19)20-9-12-5-3-2-4-11(12)7-16/h2-6,8,17H,9H2,1H3
InChIKeySHJTXXCOXPYYJN-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.45
Rot. Bonds4

About (2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate

(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386135) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386135
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCc2ccccc2C#N)c1
InChIInChI=1S/C15H12N2O3/c1-10(18)13-6-14(17-8-13)15(19)20-9-12-5-3-2-4-11(12)7-16/h2-6,8,17H,9H2,1H3
InChIKeySHJTXXCOXPYYJN-UHFFFAOYSA-N
XLogP2.45
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385397
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
(2-cyanophenyl)methyl carbamate
CID 66644204
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385390
(2-cyanophenyl)methyl 2,4-dimethoxybenzoate
CID 9203493
[(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386000
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385525
(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
(2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7531551

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386135) is (2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCc2ccccc2C#N)c1.
What is the InChIKey of (2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is SHJTXXCOXPYYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-10(18)13-6-14(17-8-13)15(19)20-9-12-5-3-2-4-11(12)7-16/h2-6,8,17H,9H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate?
(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).