methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate

C16H12ClNO3 — CID 150988164

IUPACmethyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate
SMILESCOC(=O)C(=O)C(Cl)c1ccc2[nH]c3ccccc3c2c1
InChIInChI=1S/C16H12ClNO3/c1-21-16(20)15(19)14(17)9-6-7-13-11(8-9)10-4-2-3-5-12(10)18-13/h2-8,14,18H,1H3
InChIKeyLRNLHJPCGOVHAQ-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.34
Rot. Bonds3

About methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate

methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate (PubChem CID 150988164) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate
PubChem CID150988164
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Namemethyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate
SMILESCOC(=O)C(=O)C(Cl)c1ccc2[nH]c3ccccc3c2c1
InChIInChI=1S/C16H12ClNO3/c1-21-16(20)15(19)14(17)9-6-7-13-11(8-9)10-4-2-3-5-12(10)18-13/h2-8,14,18H,1H3
InChIKeyLRNLHJPCGOVHAQ-UHFFFAOYSA-N
XLogP3.34
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate?
The IUPAC name of methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate (CID 150988164) is methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate.
What is the SMILES notation for methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate?
The canonical SMILES for methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate is COC(=O)C(=O)C(Cl)c1ccc2[nH]c3ccccc3c2c1.
What is the InChIKey of methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate?
The InChIKey is LRNLHJPCGOVHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-21-16(20)15(19)14(17)9-6-7-13-11(8-9)10-4-2-3-5-12(10)18-13/h2-8,14,18H,1H3.
What are the key properties of methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate?
methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate has a molecular weight of 301.73 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(9H-carbazol-3-yl)-3-chloro-2-oxopropanoate is sourced from PubChem (CID 150988164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).