chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate

C21H19BrCl3NO5 — CID 139096106

IUPACchloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccccc2Br)CCc2ccccc2C1=O.ClC(Cl)Cl
InChIInChI=1S/C20H18BrNO5.CHCl3/c1-27-19(24)20(11-10-13-6-2-3-7-14(13)18(20)23)16(12-22(25)26)15-8-4-5-9-17(15)21;2-1(3)4/h2-9,16H,10-12H2,1H3;1H/t16-,20+;/m0./s1
InChIKeyMADNUXWKHKUPOR-VASSOYJASA-N
MW551.65 g/mol
LogP5.78
Rot. Bonds5

About chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate

chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 139096106) has the molecular formula C21H19BrCl3NO5 and a molecular weight of 551.65 g/mol. Its IUPAC name is chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namechloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
PubChem CID139096106
Molecular FormulaC21H19BrCl3NO5
Molecular Weight551.65 g/mol
Exact Mass548.95
IUPAC Namechloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccccc2Br)CCc2ccccc2C1=O.ClC(Cl)Cl
InChIInChI=1S/C20H18BrNO5.CHCl3/c1-27-19(24)20(11-10-13-6-2-3-7-14(13)18(20)23)16(12-22(25)26)15-8-4-5-9-17(15)21;2-1(3)4/h2-9,16H,10-12H2,1H3;1H/t16-,20+;/m0./s1
InChIKeyMADNUXWKHKUPOR-VASSOYJASA-N
XLogP5.78
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate
CID 23237959
methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
CID 102391570
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377
methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate
CID 101485455
propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 162401307
methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate
CID 11023882
methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966127
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
CID 11631354
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate
CID 70010309

Frequently Asked Questions

What is the IUPAC name of chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate (CID 139096106) is chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate is COC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccccc2Br)CCc2ccccc2C1=O.ClC(Cl)Cl.
What is the InChIKey of chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is MADNUXWKHKUPOR-VASSOYJASA-N. The full InChI is InChI=1S/C20H18BrNO5.CHCl3/c1-27-19(24)20(11-10-13-6-2-3-7-14(13)18(20)23)16(12-22(25)26)15-8-4-5-9-17(15)21;2-1(3)4/h2-9,16H,10-12H2,1H3;1H/t16-,20+;/m0./s1.
What are the key properties of chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 551.65 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 139096106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).