1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one

C12H14N2O4 — CID 114983007

IUPAC1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
SMILESCC(O)CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H14N2O4/c1-8(15)4-5-13-11-3-2-10(14(17)18)6-9(11)7-12(13)16/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyQQHAJGYODZFNLY-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.25
Rot. Bonds4

About 1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one

1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one (PubChem CID 114983007) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
PubChem CID114983007
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
SMILESCC(O)CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H14N2O4/c1-8(15)4-5-13-11-3-2-10(14(17)18)6-9(11)7-12(13)16/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyQQHAJGYODZFNLY-UHFFFAOYSA-N
XLogP1.25
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
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'}

Analyze 1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-morpholin-4-ylethyl)-5-nitro-3H-indol-2-one
CID 169265741
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212
4-(5-nitro-2-oxo-3H-indol-1-yl)butanehydrazide
CID 63577959
1-(3-hydroxybutyl)-3H-indol-2-one
CID 82239875
5-amino-1-ethyl-3H-indol-2-one;1-ethyl-5-nitro-3H-indol-2-one
CID 162255854
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one
CID 77051367
methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate
CID 77076506
1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
CID 123878031
1-cyclopropyl-5-nitro-3H-indol-2-one
CID 69317249
1-[(2-amino-3-pyridinyl)methyl]-5-nitro-3H-indol-2-one
CID 62466164

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one?
The IUPAC name of 1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one (CID 114983007) is 1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one.
What is the SMILES notation for 1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one?
The canonical SMILES for 1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one is CC(O)CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one?
The InChIKey is QQHAJGYODZFNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(15)4-5-13-11-3-2-10(14(17)18)6-9(11)7-12(13)16/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of 1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one?
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one has a molecular weight of 250.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one is sourced from PubChem (CID 114983007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).