2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one

C12H11BrN2O3 — CID 114935578

IUPAC2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one
SMILESCCC(Br)C(=O)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C12H11BrN2O3/c1-2-9(13)12(16)8-6-14-11-7(8)4-3-5-10(11)15(17)18/h3-6,9,14H,2H2,1H3
InChIKeyRPGUWUJXJQYUMV-UHFFFAOYSA-N
MW311.14 g/mol
LogP3.43
Rot. Bonds4

About 2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one

2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one (PubChem CID 114935578) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one
PubChem CID114935578
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one
SMILESCCC(Br)C(=O)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C12H11BrN2O3/c1-2-9(13)12(16)8-6-14-11-7(8)4-3-5-10(11)15(17)18/h3-6,9,14H,2H2,1H3
InChIKeyRPGUWUJXJQYUMV-UHFFFAOYSA-N
XLogP3.43
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid
CID 103500138
7-nitro-1H-indole-3-carboxamide
CID 57287877
methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 734639
(1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine
CID 104985014
(2-iodophenyl)-(7-nitro-1H-indol-3-yl)methanone
CID 114935633
(2-bromofuran-3-yl)-(7-nitro-1H-indol-3-yl)methanone
CID 106851417
3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one
CID 114935585
(7-nitro-1H-indol-3-yl)methanamine
CID 76844656
3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole
CID 102391474
3-(2-methylpropanoyl)-1H-indole-7-carbonitrile
CID 83885759
2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7233446

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one (CID 114935578) is 2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one is CCC(Br)C(=O)c1c[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of 2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one?
The InChIKey is RPGUWUJXJQYUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-2-9(13)12(16)8-6-14-11-7(8)4-3-5-10(11)15(17)18/h3-6,9,14H,2H2,1H3.
What are the key properties of 2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one?
2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one has a molecular weight of 311.14 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 114935578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).