methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

C16H15N3O5 — CID 34179084

IUPACmethyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc([N+](=O)[O-])cc2)c(=O)n2c1CCC2
InChIInChI=1S/C16H15N3O5/c1-24-16(21)12-9-13(15(20)18-8-2-3-14(12)18)17-10-4-6-11(7-5-10)19(22)23/h4-7,9,17H,2-3,8H2,1H3
InChIKeyMOCCIPSEZUMLSZ-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.23
Rot. Bonds4

About methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (PubChem CID 34179084) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
PubChem CID34179084
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Namemethyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc([N+](=O)[O-])cc2)c(=O)n2c1CCC2
InChIInChI=1S/C16H15N3O5/c1-24-16(21)12-9-13(15(20)18-8-2-3-14(12)18)17-10-4-6-11(7-5-10)19(22)23/h4-7,9,17H,2-3,8H2,1H3
InChIKeyMOCCIPSEZUMLSZ-UHFFFAOYSA-N
XLogP2.23
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 10683917
methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate
CID 142567396
methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate
CID 177332977
ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 145302341
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
CID 129080218
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
CID 142680079
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67528532

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The IUPAC name of methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (CID 34179084) is methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.
What is the SMILES notation for methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The canonical SMILES for methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is COC(=O)c1cc(Nc2ccc([N+](=O)[O-])cc2)c(=O)n2c1CCC2.
What is the InChIKey of methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The InChIKey is MOCCIPSEZUMLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-24-16(21)12-9-13(15(20)18-8-2-3-14(12)18)17-10-4-6-11(7-5-10)19(22)23/h4-7,9,17H,2-3,8H2,1H3.
What are the key properties of methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is sourced from PubChem (CID 34179084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).