methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate

C18H15NO4 — CID 58407020

IUPACmethyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=CCC2
InChIInChI=1S/C18H15NO4/c1-23-18(20)14-6-5-12-3-2-4-16(17(12)11-14)13-7-9-15(10-8-13)19(21)22/h4-11H,2-3H2,1H3
InChIKeySMEFUKDZTGHBJG-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.76
Rot. Bonds3

About methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate

methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate (PubChem CID 58407020) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate
PubChem CID58407020
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namemethyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=CCC2
InChIInChI=1S/C18H15NO4/c1-23-18(20)14-6-5-12-3-2-4-16(17(12)11-14)13-7-9-15(10-8-13)19(21)22/h4-11H,2-3H2,1H3
InChIKeySMEFUKDZTGHBJG-UHFFFAOYSA-N
XLogP3.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406773
methyl 8-(3,4-difluorophenyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407203
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
methyl 8-pyrazin-2-yl-5,6-dihydronaphthalene-2-carboxylate
CID 58406598
methyl 8-(4-methyl-3-pyridinyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407462
methyl 8-[2-(nitrosomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate
CID 89076920
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate
CID 58406511
methyl 8-(oxan-4-yl)-5,6-dihydronaphthalene-2-carboxylate
CID 58406691
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate (CID 58407020) is methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=CCC2.
What is the InChIKey of methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate?
The InChIKey is SMEFUKDZTGHBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-23-18(20)14-6-5-12-3-2-4-16(17(12)11-14)13-7-9-15(10-8-13)19(21)22/h4-11H,2-3H2,1H3.
What are the key properties of methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate?
methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 58407020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).