(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate

C18H14ClNO5 — CID 8910540

IUPAC(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate
SMILESCc1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2c1CCCC2=O
InChIInChI=1S/C18H14ClNO5/c1-10-5-8-16(17-12(10)3-2-4-15(17)21)25-18(22)11-6-7-13(19)14(9-11)20(23)24/h5-9H,2-4H2,1H3
InChIKeyLJANEZFQVFHDLR-UHFFFAOYSA-N
MW359.77 g/mol
LogP4.29
Rot. Bonds3

About (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate

(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate (PubChem CID 8910540) has the molecular formula C18H14ClNO5 and a molecular weight of 359.77 g/mol. Its IUPAC name is (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate
PubChem CID8910540
Molecular FormulaC18H14ClNO5
Molecular Weight359.77 g/mol
Exact Mass359.06
IUPAC Name(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate
SMILESCc1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2c1CCCC2=O
InChIInChI=1S/C18H14ClNO5/c1-10-5-8-16(17-12(10)3-2-4-15(17)21)25-18(22)11-6-7-13(19)14(9-11)20(23)24/h5-9H,2-4H2,1H3
InChIKeyLJANEZFQVFHDLR-UHFFFAOYSA-N
XLogP4.29
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 54.29
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate?
The IUPAC name of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate (CID 8910540) is (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate?
The canonical SMILES for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate is Cc1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2c1CCCC2=O.
What is the InChIKey of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate?
The InChIKey is LJANEZFQVFHDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5/c1-10-5-8-16(17-12(10)3-2-4-15(17)21)25-18(22)11-6-7-13(19)14(9-11)20(23)24/h5-9H,2-4H2,1H3.
What are the key properties of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate?
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate has a molecular weight of 359.77 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 8910540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).