(3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one

C16H11ClN2O4 — CID 51574692

IUPAC(3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](/C(=C\Nc2ccc(Cl)cc2)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C16H11ClN2O4/c17-10-5-7-11(8-6-10)18-9-14(19(21)22)15-12-3-1-2-4-13(12)16(20)23-15/h1-9,15,18H/b14-9+/t15-/m0/s1
InChIKeyMQIOHVSQOWRJSB-HNRFISLBSA-N
MW330.73 g/mol
LogP3.78
Rot. Bonds4

About (3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one

(3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one (PubChem CID 51574692) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is (3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
PubChem CID51574692
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name(3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](/C(=C\Nc2ccc(Cl)cc2)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C16H11ClN2O4/c17-10-5-7-11(8-6-10)18-9-14(19(21)22)15-12-3-1-2-4-13(12)16(20)23-15/h1-9,15,18H/b14-9+/t15-/m0/s1
InChIKeyMQIOHVSQOWRJSB-HNRFISLBSA-N
XLogP3.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.78
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

(3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one
CID 40513196
(3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one
CID 40520903
3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 6054635
(3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 1478401
3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 6065054
3-[2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 4309362
(1R)-3-oxo-1H-2-benzofuran-1-carboxylate
CID 6946870
N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline
CID 3561551
(3S)-3-(4-chlorophenyl)-3H-2-benzofuran-1-one
CID 738147
4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one
CID 57332670
(3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one
CID 7460415
(3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one
CID 706007

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one (CID 51574692) is (3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one is O=C1O[C@H](/C(=C\Nc2ccc(Cl)cc2)[N+](=O)[O-])c2ccccc21.
What is the InChIKey of (3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
The InChIKey is MQIOHVSQOWRJSB-HNRFISLBSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c17-10-5-7-11(8-6-10)18-9-14(19(21)22)15-12-3-1-2-4-13(12)16(20)23-15/h1-9,15,18H/b14-9+/t15-/m0/s1.
What are the key properties of (3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
(3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one has a molecular weight of 330.73 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 51574692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).