(1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate

C17H10ClFN2O2 — CID 16617609

IUPAC(1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate
SMILESN#Cc1c(COC(=O)c2ccc(Cl)cc2F)cn2ccccc12
InChIInChI=1S/C17H10ClFN2O2/c18-12-4-5-13(15(19)7-12)17(22)23-10-11-9-21-6-2-1-3-16(21)14(11)8-20/h1-7,9H,10H2
InChIKeySMEYAKIFSJNHIF-UHFFFAOYSA-N
MW328.73 g/mol
LogP3.96
Rot. Bonds3

About (1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate

(1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate (PubChem CID 16617609) has the molecular formula C17H10ClFN2O2 and a molecular weight of 328.73 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate
PubChem CID16617609
Molecular FormulaC17H10ClFN2O2
Molecular Weight328.73 g/mol
Exact Mass328.04
IUPAC Name(1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate
SMILESN#Cc1c(COC(=O)c2ccc(Cl)cc2F)cn2ccccc12
InChIInChI=1S/C17H10ClFN2O2/c18-12-4-5-13(15(19)7-12)17(22)23-10-11-9-21-6-2-1-3-16(21)14(11)8-20/h1-7,9H,10H2
InChIKeySMEYAKIFSJNHIF-UHFFFAOYSA-N
XLogP3.96
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Chloro-phenyl)-2-pyridin-4-yl-1H-pyrrole-3-carboxylic acid ethyl ester
CID 44372454
Ethyl 2-phenylindolizine-1-carboxylate
CID 3540091
Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186
Ethyl 2-(2-chlorophenyl)indolizine-1-carboxylate
CID 1491222
Ethyl 2-(4-methylphenyl)-1-indolizinecarboxylate
CID 2763671
Ethyl 2-(4-chlorophenyl)indolizine-1-carboxylate
CID 3772753
2-(4-chlorophenyl)indolizine-1-carboxylic Acid
CID 1491132
[1-(4-Chlorophenyl)-3-(dimethylamino)propyl] 1-methylindole-3-carboxylate
CID 44409534
4-{(Z)-2-[6-Chloro-1-(4-Fluorobenzyl)-1h-Indol-3-Yl]-1-Cyanoethenyl}benzoic Acid
CID 91936956
7-Benzoyl-3-chloroindolizine-1,2-dicarboxylic acid dimethyl ester
CID 376112
3-{2-[2-(4-chlorophenyl)-2-cyanovinyl]-1H-pyrrol-1-yl}benzoic acid
CID 5738182
methyl 1-(4-chlorobenzoyl)-1H-indole-3-carboxylate
CID 703704

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate (CID 16617609) is (1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate is N#Cc1c(COC(=O)c2ccc(Cl)cc2F)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate?
The InChIKey is SMEYAKIFSJNHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O2/c18-12-4-5-13(15(19)7-12)17(22)23-10-11-9-21-6-2-1-3-16(21)14(11)8-20/h1-7,9H,10H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate?
(1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate has a molecular weight of 328.73 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 16617609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).