methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate

C16H14N2O6S — CID 134947655

IUPACmethyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C16H14N2O6S/c1-24-16(19)11-6-7-12-9-17(10-13(12)8-11)25(22,23)15-5-3-2-4-14(15)18(20)21/h2-8H,9-10H2,1H3
InChIKeyQRYUSFWEHKYGSI-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.09
Rot. Bonds4

About methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate

methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate (PubChem CID 134947655) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate
PubChem CID134947655
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Namemethyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C16H14N2O6S/c1-24-16(19)11-6-7-12-9-17(10-13(12)8-11)25(22,23)15-5-3-2-4-14(15)18(20)21/h2-8H,9-10H2,1H3
InChIKeyQRYUSFWEHKYGSI-UHFFFAOYSA-N
XLogP2.09
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate
CID 175829123
3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
CID 101172308
methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
CID 135329160
methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 55536084
5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one
CID 142108459
4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene
CID 177414771
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl (2S,3aR,7aR)-1-(2-nitrophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124788916
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969
methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate
CID 132595347

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate (CID 134947655) is methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C2.
What is the InChIKey of methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is QRYUSFWEHKYGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-24-16(19)11-6-7-12-9-17(10-13(12)8-11)25(22,23)15-5-3-2-4-14(15)18(20)21/h2-8H,9-10H2,1H3.
What are the key properties of methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate?
methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 362.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 134947655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).