3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one

C11H11ClN2O3 — CID 2782274

IUPAC3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
SMILESO=C(CCCl)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H11ClN2O3/c12-5-3-11(15)13-6-4-8-7-9(14(16)17)1-2-10(8)13/h1-2,7H,3-6H2
InChIKeyZXNPPIQKYURSQG-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.11
Rot. Bonds3

About 3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one

3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 2782274) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
PubChem CID2782274
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
SMILESO=C(CCCl)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H11ClN2O3/c12-5-3-11(15)13-6-4-8-7-9(14(16)17)1-2-10(8)13/h1-2,7H,3-6H2
InChIKeyZXNPPIQKYURSQG-UHFFFAOYSA-N
XLogP2.11
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928165
2-(2,6-dichlorophenyl)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102372
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27355024
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 55452315
2-naphthalen-2-ylsulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27355487
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373
2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 51281635

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one (CID 2782274) is 3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one is O=C(CCCl)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is ZXNPPIQKYURSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-5-3-11(15)13-6-4-8-7-9(14(16)17)1-2-10(8)13/h1-2,7H,3-6H2.
What are the key properties of 3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one?
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 254.67 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 2782274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).