(4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate

C12H14N2O4 — CID 150563231

IUPAC(4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate
SMILESCCCC(=O)OC1CNc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H14N2O4/c1-2-4-11(15)18-10-7-13-8-5-3-6-9(12(8)10)14(16)17/h3,5-6,10,13H,2,4,7H2,1H3
InChIKeyIKHINWXDPVPWSU-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.40
Rot. Bonds4

About (4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate

(4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate (PubChem CID 150563231) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate.

Molecular Properties

Compound Name(4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate
PubChem CID150563231
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate
SMILESCCCC(=O)OC1CNc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H14N2O4/c1-2-4-11(15)18-10-7-13-8-5-3-6-9(12(8)10)14(16)17/h3,5-6,10,13H,2,4,7H2,1H3
InChIKeyIKHINWXDPVPWSU-UHFFFAOYSA-N
XLogP2.40
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate?
The IUPAC name of (4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate (CID 150563231) is (4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate.
What is the SMILES notation for (4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate?
The canonical SMILES for (4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate is CCCC(=O)OC1CNc2cccc([N+](=O)[O-])c21.
What is the InChIKey of (4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate?
The InChIKey is IKHINWXDPVPWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-4-11(15)18-10-7-13-8-5-3-6-9(12(8)10)14(16)17/h3,5-6,10,13H,2,4,7H2,1H3.
What are the key properties of (4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate?
(4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate has a molecular weight of 250.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate is sourced from PubChem (CID 150563231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).