tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate

C14H18N2O5 — CID 177239690

IUPACtert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate
SMILESCc1c(O)c([N+](=O)[O-])cc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18N2O5/c1-8-10-7-15(13(18)21-14(2,3)4)6-9(10)5-11(12(8)17)16(19)20/h5,17H,6-7H2,1-4H3
InChIKeyLBXSUZYCDCVBRD-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.86
Rot. Bonds1

About tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177239690) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate
PubChem CID177239690
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Nametert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate
SMILESCc1c(O)c([N+](=O)[O-])cc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18N2O5/c1-8-10-7-15(13(18)21-14(2,3)4)6-9(10)5-11(12(8)17)16(19)20/h5,17H,6-7H2,1-4H3
InChIKeyLBXSUZYCDCVBRD-UHFFFAOYSA-N
XLogP2.86
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.86
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 tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate
CID 177238631
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 165141588
tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142617477
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226
tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
CID 145268921
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58495281
tert-butyl 5-cyclopropyl-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167248240
tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate
CID 171408597
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 170992602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate (CID 177239690) is tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate is Cc1c(O)c([N+](=O)[O-])cc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is LBXSUZYCDCVBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8-10-7-15(13(18)21-14(2,3)4)6-9(10)5-11(12(8)17)16(19)20/h5,17H,6-7H2,1-4H3.
What are the key properties of tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177239690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).