(3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one

C14H10N2O4 — CID 7460415

IUPAC(3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C14H10N2O4/c17-14-12-4-2-1-3-11(12)13(20-14)15-9-5-7-10(8-6-9)16(18)19/h1-8,13,15H/t13-/m0/s1
InChIKeySBLFWTFDIMMRNF-ZDUSSCGKSA-N
MW270.24 g/mol
LogP2.88
Rot. Bonds3

About (3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one

(3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one (PubChem CID 7460415) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is (3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one
PubChem CID7460415
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name(3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C14H10N2O4/c17-14-12-4-2-1-3-11(12)13(20-14)15-9-5-7-10(8-6-9)16(18)19/h1-8,13,15H/t13-/m0/s1
InChIKeySBLFWTFDIMMRNF-ZDUSSCGKSA-N
XLogP2.88
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(2-fluoro-5-nitroanilino)-3H-2-benzofuran-1-one
CID 45029840
4-nitro-N'-[(1R)-3-oxo-1H-2-benzofuran-1-yl]benzohydrazide
CID 5390607
3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one
CID 3152810
3-(4-ethylanilino)-3H-2-benzofuran-1-one
CID 3152809
(9S,10S)-10-(4-nitroanilino)-9,10-dihydrophenanthren-9-ol
CID 11110369
(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one
CID 6929260
methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
CID 19245080
4-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
CID 1213546
3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one
CID 19245125
3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2731394
3-[4-chloro-3-(trifluoromethyl)anilino]-3H-2-benzofuran-1-one
CID 5141203
(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
CID 705980

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one (CID 7460415) is (3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one is O=C1O[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of (3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one?
The InChIKey is SBLFWTFDIMMRNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-14-12-4-2-1-3-11(12)13(20-14)15-9-5-7-10(8-6-9)16(18)19/h1-8,13,15H/t13-/m0/s1.
What are the key properties of (3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one?
(3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one has a molecular weight of 270.24 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 7460415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).