1-(6-nitroindol-1-yl)butan-2-one

C12H12N2O3 — CID 62039751

IUPAC1-(6-nitroindol-1-yl)butan-2-one
SMILESCCC(=O)Cn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N2O3/c1-2-11(15)8-13-6-5-9-3-4-10(14(16)17)7-12(9)13/h3-7H,2,8H2,1H3
InChIKeyIOEAKMCRFBWEPF-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.53
Rot. Bonds4

About 1-(6-nitroindol-1-yl)butan-2-one

1-(6-nitroindol-1-yl)butan-2-one (PubChem CID 62039751) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-(6-nitroindol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(6-nitroindol-1-yl)butan-2-one
PubChem CID62039751
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-(6-nitroindol-1-yl)butan-2-one
SMILESCCC(=O)Cn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N2O3/c1-2-11(15)8-13-6-5-9-3-4-10(14(16)17)7-12(9)13/h3-7H,2,8H2,1H3
InChIKeyIOEAKMCRFBWEPF-UHFFFAOYSA-N
XLogP2.53
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.53
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

1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate
CID 157484608
1-(6-bromoindol-1-yl)butan-2-one
CID 62039344
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864
N,N-dimethyl-3-(6-nitroindol-1-yl)propanamide
CID 116621018
methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate
CID 81092389
1-but-2-ynyl-6-nitroindole
CID 116620986
1-(3-methylbutyl)-6-nitroindole
CID 116621059
4-(6-nitroindol-1-yl)but-2-enoic acid
CID 76940715
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
1-(2-butoxyethyl)-6-nitroindole
CID 116621040

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitroindol-1-yl)butan-2-one?
The IUPAC name of 1-(6-nitroindol-1-yl)butan-2-one (CID 62039751) is 1-(6-nitroindol-1-yl)butan-2-one.
What is the SMILES notation for 1-(6-nitroindol-1-yl)butan-2-one?
The canonical SMILES for 1-(6-nitroindol-1-yl)butan-2-one is CCC(=O)Cn1ccc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(6-nitroindol-1-yl)butan-2-one?
The InChIKey is IOEAKMCRFBWEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-11(15)8-13-6-5-9-3-4-10(14(16)17)7-12(9)13/h3-7H,2,8H2,1H3.
What are the key properties of 1-(6-nitroindol-1-yl)butan-2-one?
1-(6-nitroindol-1-yl)butan-2-one has a molecular weight of 232.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitroindol-1-yl)butan-2-one is sourced from PubChem (CID 62039751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).