[3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate

C19H20N2O7 — CID 51415295

IUPAC[3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate
SMILESCOCCOC(=O)Oc1cccc([C@@H]2C3=C(CCCC3=O)C(N)=C2[N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O7/c1-26-8-9-27-19(23)28-12-5-2-4-11(10-12)15-16-13(6-3-7-14(16)22)17(20)18(15)21(24)25/h2,4-5,10,15H,3,6-9,20H2,1H3/t15-/m1/s1
InChIKeyXXUHCUGNYBRVRD-OAHLLOKOSA-N
MW388.38 g/mol
LogP2.44
Rot. Bonds6

About [3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate

[3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate (PubChem CID 51415295) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate.

Molecular Properties

Compound Name[3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate
PubChem CID51415295
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate
SMILESCOCCOC(=O)Oc1cccc([C@@H]2C3=C(CCCC3=O)C(N)=C2[N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O7/c1-26-8-9-27-19(23)28-12-5-2-4-11(10-12)15-16-13(6-3-7-14(16)22)17(20)18(15)21(24)25/h2,4-5,10,15H,3,6-9,20H2,1H3/t15-/m1/s1
InChIKeyXXUHCUGNYBRVRD-OAHLLOKOSA-N
XLogP2.44
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate with MolForge

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Related Compounds

3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine
CID 101462777
ethyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847402
2-phenylethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2868099
benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105921
(4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one
CID 1089612
cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222
2-ethoxyethyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847940
methyl (4R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1014704
dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 18948967
cyclohexyl (4R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049477
2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087523
[5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate
CID 70388119

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate?
The IUPAC name of [3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate (CID 51415295) is [3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate.
What is the SMILES notation for [3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate?
The canonical SMILES for [3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate is COCCOC(=O)Oc1cccc([C@@H]2C3=C(CCCC3=O)C(N)=C2[N+](=O)[O-])c1.
What is the InChIKey of [3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate?
The InChIKey is XXUHCUGNYBRVRD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-26-8-9-27-19(23)28-12-5-2-4-11(10-12)15-16-13(6-3-7-14(16)22)17(20)18(15)21(24)25/h2,4-5,10,15H,3,6-9,20H2,1H3/t15-/m1/s1.
What are the key properties of [3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate?
[3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate has a molecular weight of 388.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate is sourced from PubChem (CID 51415295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).