1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one

C12H11ClN2O3 — CID 77051367

IUPAC1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one
SMILESO=C1Cc2cc([N+](=O)[O-])ccc2N1CC=CCCl
InChIInChI=1S/C12H11ClN2O3/c13-5-1-2-6-14-11-4-3-10(15(17)18)7-9(11)8-12(14)16/h1-4,7H,5-6,8H2
InChIKeyOPECFBSVBXEHQV-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.28
Rot. Bonds4

About 1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one

1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one (PubChem CID 77051367) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one
PubChem CID77051367
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one
SMILESO=C1Cc2cc([N+](=O)[O-])ccc2N1CC=CCCl
InChIInChI=1S/C12H11ClN2O3/c13-5-1-2-6-14-11-4-3-10(15(17)18)7-9(11)8-12(14)16/h1-4,7H,5-6,8H2
InChIKeyOPECFBSVBXEHQV-UHFFFAOYSA-N
XLogP2.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-chlorobut-2-enyl)-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

2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212
2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione
CID 77051096
methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate
CID 77076506
5-amino-1-ethyl-3H-indol-2-one;1-ethyl-5-nitro-3H-indol-2-one
CID 162255854
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
CID 114983007
1-(2-morpholin-4-ylethyl)-5-nitro-3H-indol-2-one
CID 169265741
4-(5-nitro-2-oxo-3H-indol-1-yl)butanehydrazide
CID 63577959
4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 76940760
1-cyclopropyl-5-nitro-3H-indol-2-one
CID 69317249
1-[(2-amino-3-pyridinyl)methyl]-5-nitro-3H-indol-2-one
CID 62466164
1-[(Z)-but-2-enyl]-5-methyl-3H-indol-2-one
CID 143014619
4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one
CID 66486914

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one?
The IUPAC name of 1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one (CID 77051367) is 1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one is O=C1Cc2cc([N+](=O)[O-])ccc2N1CC=CCCl.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one?
The InChIKey is OPECFBSVBXEHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-5-1-2-6-14-11-4-3-10(15(17)18)7-9(11)8-12(14)16/h1-4,7H,5-6,8H2.
What are the key properties of 1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one?
1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one has a molecular weight of 266.68 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one is sourced from PubChem (CID 77051367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).