methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate

C16H12N2O5 — CID 176522445

IUPACmethyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H12N2O5/c1-23-15(20)16(10-5-3-2-4-6-10)13-9-11(18(21)22)7-8-12(13)14(19)17-16/h2-9H,1H3,(H,17,19)
InChIKeyQIRGSWDKLVZZGT-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.75
Rot. Bonds3

About methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate

methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate (PubChem CID 176522445) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate
PubChem CID176522445
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Namemethyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H12N2O5/c1-23-15(20)16(10-5-3-2-4-6-10)13-9-11(18(21)22)7-8-12(13)14(19)17-16/h2-9H,1H3,(H,17,19)
InChIKeyQIRGSWDKLVZZGT-UHFFFAOYSA-N
XLogP1.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.75
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'}

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Related Compounds

ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138971543
Methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate
CID 139093983
methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate
CID 139125969
Methyl 6-nitro-3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522420
Methyl 6-nitro-3-oxo-1-(3-(o-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522424
Methyl 3-oxo-1-(3-(phenylamino)phenyl)isoindoline-1-carboxylate
CID 176522427
methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 92154915
ethyl (4S)-5-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 53635995
(1,3-Dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate
CID 58781692
N-Phthalimido 4-Nitro-L-phenylalanine Methyl Ester
CID 58863519
methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate
CID 59048527
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161

Frequently Asked Questions

What is the IUPAC name of methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate (CID 176522445) is methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate is COC(=O)C1(c2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate?
The InChIKey is QIRGSWDKLVZZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-23-15(20)16(10-5-3-2-4-6-10)13-9-11(18(21)22)7-8-12(13)14(19)17-16/h2-9H,1H3,(H,17,19).
What are the key properties of methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate?
methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate has a molecular weight of 312.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-nitro-3-oxo-1-phenyl-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).