(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one

C14H8N2O5 — CID 98368735

IUPAC(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2cc([N+](=O)[O-])ccc2O)c2ccc#cc21
InChIInChI=1S/C14H8N2O5/c17-12-6-5-8(16(19)20)7-11(12)15-13-9-3-1-2-4-10(9)14(18)21-13/h1,3,5-7,13,15,17H/t13-/m0/s1
InChIKeyFOCZTLAHHGKDGC-ZDUSSCGKSA-N
MW284.23 g/mol
LogP2.18
Rot. Bonds3

About (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one

(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one (PubChem CID 98368735) has the molecular formula C14H8N2O5 and a molecular weight of 284.23 g/mol. Its IUPAC name is (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one
PubChem CID98368735
Molecular FormulaC14H8N2O5
Molecular Weight284.23 g/mol
Exact Mass284.04
IUPAC Name(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2cc([N+](=O)[O-])ccc2O)c2ccc#cc21
InChIInChI=1S/C14H8N2O5/c17-12-6-5-8(16(19)20)7-11(12)15-13-9-3-1-2-4-10(9)14(18)21-13/h1,3,5-7,13,15,17H/t13-/m0/s1
InChIKeyFOCZTLAHHGKDGC-ZDUSSCGKSA-N
XLogP2.18
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one (CID 98368735) is (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one is O=C1O[C@H](Nc2cc([N+](=O)[O-])ccc2O)c2ccc#cc21.
What is the InChIKey of (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one?
The InChIKey is FOCZTLAHHGKDGC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H8N2O5/c17-12-6-5-8(16(19)20)7-11(12)15-13-9-3-1-2-4-10(9)14(18)21-13/h1,3,5-7,13,15,17H/t13-/m0/s1.
What are the key properties of (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one?
(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one has a molecular weight of 284.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 98368735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).