methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate

C15H18BrN3O5 — CID 163259640

IUPACmethyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCOC(=O)C1NC(=O)c2ccc(Br)c(NNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C15H18BrN3O5/c1-15(2,3)24-14(22)19-18-10-8(16)6-5-7-9(10)11(13(21)23-4)17-12(7)20/h5-6,11,18H,1-4H3,(H,17,20)(H,19,22)
InChIKeyVICQCCZVBOBJTA-UHFFFAOYSA-N
MW400.23 g/mol
LogP2.26
Rot. Bonds3

About methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate

methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate (PubChem CID 163259640) has the molecular formula C15H18BrN3O5 and a molecular weight of 400.23 g/mol. Its IUPAC name is methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate
PubChem CID163259640
Molecular FormulaC15H18BrN3O5
Molecular Weight400.23 g/mol
Exact Mass399.04
IUPAC Namemethyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCOC(=O)C1NC(=O)c2ccc(Br)c(NNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C15H18BrN3O5/c1-15(2,3)24-14(22)19-18-10-8(16)6-5-7-9(10)11(13(21)23-4)17-12(7)20/h5-6,11,18H,1-4H3,(H,17,20)(H,19,22)
InChIKeyVICQCCZVBOBJTA-UHFFFAOYSA-N
XLogP2.26
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate with MolForge

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Related Compounds

methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 53375261
tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate
CID 156869532
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519
methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 154477264
tert-butyl N-[(6-bromo-5-chloro-2-pyridinyl)amino]carbamate
CID 174657616
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate
CID 172557804
tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate
CID 155456522
tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate
CID 125450008
tert-butyl N-[3-(2,6-dibromoanilino)cyclobutyl]carbamate
CID 107597184

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The IUPAC name of methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate (CID 163259640) is methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate.
What is the SMILES notation for methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The canonical SMILES for methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate is COC(=O)C1NC(=O)c2ccc(Br)c(NNC(=O)OC(C)(C)C)c21.
What is the InChIKey of methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The InChIKey is VICQCCZVBOBJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O5/c1-15(2,3)24-14(22)19-18-10-8(16)6-5-7-9(10)11(13(21)23-4)17-12(7)20/h5-6,11,18H,1-4H3,(H,17,20)(H,19,22).
What are the key properties of methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate?
methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate has a molecular weight of 400.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-7-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxo-1,2-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 163259640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).