methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate

C23H25BrN2O5 — CID 23001759

IUPACmethyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Br)c3c(c2)C(C)(C)CCC3(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H25BrN2O5/c1-22(2)8-9-23(3,4)19-16(22)11-14(12-17(19)24)25-20(27)13-6-7-15(21(28)31-5)18(10-13)26(29)30/h6-7,10-12H,8-9H2,1-5H3,(H,25,27)
InChIKeyMKKQNGQKIJXXRU-UHFFFAOYSA-N
MW489.37 g/mol
LogP5.75
Rot. Bonds4

About methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate

methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate (PubChem CID 23001759) has the molecular formula C23H25BrN2O5 and a molecular weight of 489.37 g/mol. Its IUPAC name is methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate
PubChem CID23001759
Molecular FormulaC23H25BrN2O5
Molecular Weight489.37 g/mol
Exact Mass488.09
IUPAC Namemethyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Br)c3c(c2)C(C)(C)CCC3(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H25BrN2O5/c1-22(2)8-9-23(3,4)19-16(22)11-14(12-17(19)24)25-20(27)13-6-7-15(21(28)31-5)18(10-13)26(29)30/h6-7,10-12H,8-9H2,1-5H3,(H,25,27)
InChIKeyMKKQNGQKIJXXRU-UHFFFAOYSA-N
XLogP5.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.75
H-Bond Donors ≤ 51
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'}

Analyze methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate with MolForge

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Related Compounds

4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid
CID 23001782
4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26697659
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021
methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 143004624
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 26177953
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate?
The IUPAC name of methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate (CID 23001759) is methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate.
What is the SMILES notation for methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate?
The canonical SMILES for methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate is COC(=O)c1ccc(C(=O)Nc2cc(Br)c3c(c2)C(C)(C)CCC3(C)C)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate?
The InChIKey is MKKQNGQKIJXXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O5/c1-22(2)8-9-23(3,4)19-16(22)11-14(12-17(19)24)25-20(27)13-6-7-15(21(28)31-5)18(10-13)26(29)30/h6-7,10-12H,8-9H2,1-5H3,(H,25,27).
What are the key properties of methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate?
methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate has a molecular weight of 489.37 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate is sourced from PubChem (CID 23001759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).