2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one

C16H13NO3 — CID 22172974

IUPAC2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one
SMILESCC1Cc2c(cccc2-c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C16H13NO3/c1-10-8-15-13(6-3-7-14(15)16(10)18)11-4-2-5-12(9-11)17(19)20/h2-7,9-10H,8H2,1H3
InChIKeyXJKQAJOUYGULHY-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.64
Rot. Bonds2

About 2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one

2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one (PubChem CID 22172974) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one
PubChem CID22172974
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one
SMILESCC1Cc2c(cccc2-c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C16H13NO3/c1-10-8-15-13(6-3-7-14(15)16(10)18)11-4-2-5-12(9-11)17(19)20/h2-7,9-10H,8H2,1H3
InChIKeyXJKQAJOUYGULHY-UHFFFAOYSA-N
XLogP3.64
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione
CID 102373556
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1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
4-nitro-1-(2-nitrophenyl)-2-(3-nitrophenyl)benzene
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1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 11391514
(2S)-2-[2-(3-nitrophenyl)phenoxy]propanenitrile
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CID 24767500

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one?
The IUPAC name of 2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one (CID 22172974) is 2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one is CC1Cc2c(cccc2-c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one?
The InChIKey is XJKQAJOUYGULHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10-8-15-13(6-3-7-14(15)16(10)18)11-4-2-5-12(9-11)17(19)20/h2-7,9-10H,8H2,1H3.
What are the key properties of 2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one?
2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one has a molecular weight of 267.28 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 22172974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).