methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate

C17H12ClNO5 — CID 24828272

IUPACmethyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2Cl)Oc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H12ClNO5/c1-23-17(20)13-9-10-8-11(19(21)22)6-7-15(10)24-16(13)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3
InChIKeyGGVCOOFOWJXFFJ-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.77
Rot. Bonds3

About methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate

methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate (PubChem CID 24828272) has the molecular formula C17H12ClNO5 and a molecular weight of 345.74 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate
PubChem CID24828272
Molecular FormulaC17H12ClNO5
Molecular Weight345.74 g/mol
Exact Mass345.04
IUPAC Namemethyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2Cl)Oc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H12ClNO5/c1-23-17(20)13-9-10-8-11(19(21)22)6-7-15(10)24-16(13)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3
InChIKeyGGVCOOFOWJXFFJ-UHFFFAOYSA-N
XLogP3.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate?
The IUPAC name of methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate (CID 24828272) is methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate is COC(=O)C1=C(c2ccccc2Cl)Oc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate?
The InChIKey is GGVCOOFOWJXFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO5/c1-23-17(20)13-9-10-8-11(19(21)22)6-7-15(10)24-16(13)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate?
methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate has a molecular weight of 345.74 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-6-nitro-4H-chromene-3-carboxylate is sourced from PubChem (CID 24828272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).