(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate

C22H20N2O6 — CID 55517902

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C22H20N2O6/c25-21(8-9-23-18-6-1-2-7-19(18)24(27)28)29-13-16-12-22(26)30-20-11-15-5-3-4-14(15)10-17(16)20/h1-2,6-7,10-12,23H,3-5,8-9,13H2
InChIKeyCFNYAWGUQIMRKM-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.74
Rot. Bonds7

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate (PubChem CID 55517902) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate
PubChem CID55517902
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C22H20N2O6/c25-21(8-9-23-18-6-1-2-7-19(18)24(27)28)29-13-16-12-22(26)30-20-11-15-5-3-4-14(15)10-17(16)20/h1-2,6-7,10-12,23H,3-5,8-9,13H2
InChIKeyCFNYAWGUQIMRKM-UHFFFAOYSA-N
XLogP3.74
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate
CID 30404836
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate
CID 16512081
4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55867836
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 46612747
1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate
CID 134033342
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29193997
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 7759087
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 41317750
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
CID 2627936
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-phenylbutanoate
CID 7811290
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16579566
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate
CID 3310308

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate (CID 55517902) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate is O=C(CCNc1ccccc1[N+](=O)[O-])OCc1cc(=O)oc2cc3c(cc12)CCC3.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate?
The InChIKey is CFNYAWGUQIMRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-21(8-9-23-18-6-1-2-7-19(18)24(27)28)29-13-16-12-22(26)30-20-11-15-5-3-4-14(15)10-17(16)20/h1-2,6-7,10-12,23H,3-5,8-9,13H2.
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate has a molecular weight of 408.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate is sourced from PubChem (CID 55517902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).