9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one

C19H16N2O5 — CID 159375777

IUPAC9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one
SMILESC[C@@H]1C[C@@H]1c1ccc2c(c1)OC1(O)c3c(cccc3[N+](=O)[O-])C(=O)C21N
InChIInChI=1S/C19H16N2O5/c1-9-7-12(9)10-5-6-13-15(8-10)26-19(23)16-11(17(22)18(13,19)20)3-2-4-14(16)21(24)25/h2-6,8-9,12,23H,7,20H2,1H3/t9-,12+,18?,19?/m1/s1
InChIKeyMPWCMFADNBXGSN-AMMXSDEGSA-N
MW352.35 g/mol
LogP2.31
Rot. Bonds2

About 9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one

9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one (PubChem CID 159375777) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one.

Molecular Properties

Compound Name9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one
PubChem CID159375777
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one
SMILESC[C@@H]1C[C@@H]1c1ccc2c(c1)OC1(O)c3c(cccc3[N+](=O)[O-])C(=O)C21N
InChIInChI=1S/C19H16N2O5/c1-9-7-12(9)10-5-6-13-15(8-10)26-19(23)16-11(17(22)18(13,19)20)3-2-4-14(16)21(24)25/h2-6,8-9,12,23H,7,20H2,1H3/t9-,12+,18?,19?/m1/s1
InChIKeyMPWCMFADNBXGSN-AMMXSDEGSA-N
XLogP2.31
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one?
The IUPAC name of 9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one (CID 159375777) is 9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one.
What is the SMILES notation for 9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one?
The canonical SMILES for 9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one is C[C@@H]1C[C@@H]1c1ccc2c(c1)OC1(O)c3c(cccc3[N+](=O)[O-])C(=O)C21N.
What is the InChIKey of 9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one?
The InChIKey is MPWCMFADNBXGSN-AMMXSDEGSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-9-7-12(9)10-5-6-13-15(8-10)26-19(23)16-11(17(22)18(13,19)20)3-2-4-14(16)21(24)25/h2-6,8-9,12,23H,7,20H2,1H3/t9-,12+,18?,19?/m1/s1.
What are the key properties of 9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one?
9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one has a molecular weight of 352.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one is sourced from PubChem (CID 159375777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).