ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate

C18H15Cl2NO4 — CID 18342391

IUPACethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate
SMILESCCOC(=O)C1(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CCc2ccccc21
InChIInChI=1S/C18H15Cl2NO4/c1-2-25-17(22)18(8-7-11-5-3-4-6-13(11)18)16-14(19)9-12(21(23)24)10-15(16)20/h3-6,9-10H,2,7-8H2,1H3
InChIKeyPBDIMUUEHCDIJP-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.70
Rot. Bonds4

About ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate

ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate (PubChem CID 18342391) has the molecular formula C18H15Cl2NO4 and a molecular weight of 380.23 g/mol. Its IUPAC name is ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate
PubChem CID18342391
Molecular FormulaC18H15Cl2NO4
Molecular Weight380.23 g/mol
Exact Mass379.04
IUPAC Nameethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate
SMILESCCOC(=O)C1(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CCc2ccccc21
InChIInChI=1S/C18H15Cl2NO4/c1-2-25-17(22)18(8-7-11-5-3-4-6-13(11)18)16-14(19)9-12(21(23)24)10-15(16)20/h3-6,9-10H,2,7-8H2,1H3
InChIKeyPBDIMUUEHCDIJP-UHFFFAOYSA-N
XLogP4.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.70
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

ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
CID 133387086
ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate
CID 69159814
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol
CID 2752817
ethyl 2-(1-amino-2,3-dihydroinden-1-yl)acetate
CID 79848288
ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate
CID 171028477
ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 170774124
ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate
CID 79298144
ethyl (1S)-1-[(3-chloropyridine-4-carbonyl)amino]-2,3-dihydroindene-1-carboxylate
CID 95905316
ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 134956274
ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 15361598

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate?
The IUPAC name of ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate (CID 18342391) is ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate is CCOC(=O)C1(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CCc2ccccc21.
What is the InChIKey of ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate?
The InChIKey is PBDIMUUEHCDIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4/c1-2-25-17(22)18(8-7-11-5-3-4-6-13(11)18)16-14(19)9-12(21(23)24)10-15(16)20/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate?
ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate has a molecular weight of 380.23 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,6-dichloro-4-nitrophenyl)-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 18342391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).