1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one

C24H25F2NO4 — CID 167661575

IUPAC1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one
SMILESCC(=O)Cc1c(F)cc2c(c1[N+](=O)[O-])CCC2.CC(=O)Cc1cc2c(cc1F)CCC2
InChIInChI=1S/C12H12FNO3.C12H13FO/c1-7(15)5-10-11(13)6-8-3-2-4-9(8)12(10)14(16)17;1-8(14)5-11-6-9-3-2-4-10(9)7-12(11)13/h6H,2-5H2,1H3;6-7H,2-5H2,1H3
InChIKeySAMKYYSQUATVNW-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.80
Rot. Bonds5

About 1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one

1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one (PubChem CID 167661575) has the molecular formula C24H25F2NO4 and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one
PubChem CID167661575
Molecular FormulaC24H25F2NO4
Molecular Weight429.46 g/mol
Exact Mass429.18
IUPAC Name1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one
SMILESCC(=O)Cc1c(F)cc2c(c1[N+](=O)[O-])CCC2.CC(=O)Cc1cc2c(cc1F)CCC2
InChIInChI=1S/C12H12FNO3.C12H13FO/c1-7(15)5-10-11(13)6-8-3-2-4-9(8)12(10)14(16)17;1-8(14)5-11-6-9-3-2-4-10(9)7-12(11)13/h6H,2-5H2,1H3;6-7H,2-5H2,1H3
InChIKeySAMKYYSQUATVNW-UHFFFAOYSA-N
XLogP4.80
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(6-methyl-4-nitro-2,3-dihydro-1H-inden-5-yl)acetamide
CID 175837060
N-(6-bromo-4-nitro-2,3-dihydro-1H-inden-5-yl)acetamide
CID 146380434
1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propan-2-one
CID 117284367
1-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propan-2-one
CID 117454974
5-bromo-4,6-dinitro-2,3-dihydro-1H-indene
CID 12887052
(4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol
CID 162394396
8-nitrospiro[2,3,5,6-tetrahydro-1H-s-indacene-7,1'-cyclopropane]
CID 162394434
methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 540559
N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide
CID 25140754
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
7-fluoro-2-methyl-1H-indole;1-(3-fluoro-2-nitrophenyl)propan-2-one
CID 159198294
2-(3,6-difluoro-2-nitrophenyl)acetic acid
CID 131580413

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one?
The IUPAC name of 1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one (CID 167661575) is 1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one.
What is the SMILES notation for 1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one?
The canonical SMILES for 1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one is CC(=O)Cc1c(F)cc2c(c1[N+](=O)[O-])CCC2.CC(=O)Cc1cc2c(cc1F)CCC2.
What is the InChIKey of 1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one?
The InChIKey is SAMKYYSQUATVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3.C12H13FO/c1-7(15)5-10-11(13)6-8-3-2-4-9(8)12(10)14(16)17;1-8(14)5-11-6-9-3-2-4-10(9)7-12(11)13/h6H,2-5H2,1H3;6-7H,2-5H2,1H3.
What are the key properties of 1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one?
1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one has a molecular weight of 429.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propan-2-one;1-(6-fluoro-4-nitro-2,3-dihydro-1H-inden-5-yl)propan-2-one is sourced from PubChem (CID 167661575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).