(3-nitrophenyl)methyl quinoline-2-carboxylate

C17H12N2O4 — CID 2352765

IUPAC(3-nitrophenyl)methyl quinoline-2-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2n1
InChIInChI=1S/C17H12N2O4/c20-17(16-9-8-13-5-1-2-7-15(13)18-16)23-11-12-4-3-6-14(10-12)19(21)22/h1-10H,11H2
InChIKeyWAIMGNFIBRDSPY-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.50
Rot. Bonds4

About (3-nitrophenyl)methyl quinoline-2-carboxylate

(3-nitrophenyl)methyl quinoline-2-carboxylate (PubChem CID 2352765) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (3-nitrophenyl)methyl quinoline-2-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl quinoline-2-carboxylate
PubChem CID2352765
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(3-nitrophenyl)methyl quinoline-2-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2n1
InChIInChI=1S/C17H12N2O4/c20-17(16-9-8-13-5-1-2-7-15(13)18-16)23-11-12-4-3-6-14(10-12)19(21)22/h1-10H,11H2
InChIKeyWAIMGNFIBRDSPY-UHFFFAOYSA-N
XLogP3.50
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.50
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 (3-nitrophenyl)methyl quinoline-2-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl quinoline-2-carboxylate (CID 2352765) is (3-nitrophenyl)methyl quinoline-2-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl quinoline-2-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl quinoline-2-carboxylate is O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2n1.
What is the InChIKey of (3-nitrophenyl)methyl quinoline-2-carboxylate?
The InChIKey is WAIMGNFIBRDSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-17(16-9-8-13-5-1-2-7-15(13)18-16)23-11-12-4-3-6-14(10-12)19(21)22/h1-10H,11H2.
What are the key properties of (3-nitrophenyl)methyl quinoline-2-carboxylate?
(3-nitrophenyl)methyl quinoline-2-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl quinoline-2-carboxylate is sourced from PubChem (CID 2352765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).