(2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one

C18H14N2O5 — CID 124524765

IUPAC(2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one
SMILESCOc1ccccc1/N=C1\c2ccc([N+](=O)[O-])cc2C(=O)[C@@H]1C(C)=O
InChIInChI=1S/C18H14N2O5/c1-10(21)16-17(19-14-5-3-4-6-15(14)25-2)12-8-7-11(20(23)24)9-13(12)18(16)22/h3-9,16H,1-2H3/b19-17+/t16-/m1/s1
InChIKeyIJZHYDGDBNTRCW-GWOGKKTRSA-N
MW338.32 g/mol
LogP3.13
Rot. Bonds4

About (2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one

(2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one (PubChem CID 124524765) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is (2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one.

Molecular Properties

Compound Name(2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one
PubChem CID124524765
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name(2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one
SMILESCOc1ccccc1/N=C1\c2ccc([N+](=O)[O-])cc2C(=O)[C@@H]1C(C)=O
InChIInChI=1S/C18H14N2O5/c1-10(21)16-17(19-14-5-3-4-6-15(14)25-2)12-8-7-11(20(23)24)9-13(12)18(16)22/h3-9,16H,1-2H3/b19-17+/t16-/m1/s1
InChIKeyIJZHYDGDBNTRCW-GWOGKKTRSA-N
XLogP3.13
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N-(2-methoxyphenyl)-2,4,5,7-tetranitrofluoren-9-imine
CID 59920571
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
2-(2-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 11550497
N-(4-methoxyphenyl)-2-(2-methoxyphenyl)imino-6-nitrochromene-3-carboxamide
CID 3954525
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one
CID 63086137
1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene
CID 173253076
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
2-(2-methoxyphenyl)imino-N-(3-methylphenyl)-6-nitrochromene-3-carboxamide
CID 4673012
1-(2-chlorophenyl)-2-methoxy-4-nitrobenzene
CID 134109564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one?
The IUPAC name of (2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one (CID 124524765) is (2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one.
What is the SMILES notation for (2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one?
The canonical SMILES for (2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one is COc1ccccc1/N=C1\c2ccc([N+](=O)[O-])cc2C(=O)[C@@H]1C(C)=O.
What is the InChIKey of (2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one?
The InChIKey is IJZHYDGDBNTRCW-GWOGKKTRSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-10(21)16-17(19-14-5-3-4-6-15(14)25-2)12-8-7-11(20(23)24)9-13(12)18(16)22/h3-9,16H,1-2H3/b19-17+/t16-/m1/s1.
What are the key properties of (2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one?
(2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one has a molecular weight of 338.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyl-3-(2-methoxyphenyl)imino-6-nitroinden-1-one is sourced from PubChem (CID 124524765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).