butyl 5-nitroindole-1-carboxylate

C13H14N2O4 — CID 174572315

IUPACbutyl 5-nitroindole-1-carboxylate
SMILESCCCCOC(=O)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H14N2O4/c1-2-3-8-19-13(16)14-7-6-10-9-11(15(17)18)4-5-12(10)14/h4-7,9H,2-3,8H2,1H3
InChIKeyKODDXXWPTDYRDC-UHFFFAOYSA-N
MW262.26 g/mol
LogP3.33
Rot. Bonds4

About butyl 5-nitroindole-1-carboxylate

butyl 5-nitroindole-1-carboxylate (PubChem CID 174572315) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is butyl 5-nitroindole-1-carboxylate.

Molecular Properties

Compound Namebutyl 5-nitroindole-1-carboxylate
PubChem CID174572315
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namebutyl 5-nitroindole-1-carboxylate
SMILESCCCCOC(=O)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H14N2O4/c1-2-3-8-19-13(16)14-7-6-10-9-11(15(17)18)4-5-12(10)14/h4-7,9H,2-3,8H2,1H3
InChIKeyKODDXXWPTDYRDC-UHFFFAOYSA-N
XLogP3.33
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(2-butoxyethyl)-5-nitroindole
CID 116619151
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
ethyl 3-(5-nitroindol-1-yl)hexanoate
CID 67427314
1-(2-butoxyethyl)-6-nitroindole
CID 116621040
5-nitroindol-1-amine
CID 10583430
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
2-(5-nitroindol-1-yl)propyl acetate
CID 174507560
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
butyl N-(4-nitrophenyl)carbamate
CID 522878
N-(2-methylbutan-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 115596181

Frequently Asked Questions

What is the IUPAC name of butyl 5-nitroindole-1-carboxylate?
The IUPAC name of butyl 5-nitroindole-1-carboxylate (CID 174572315) is butyl 5-nitroindole-1-carboxylate.
What is the SMILES notation for butyl 5-nitroindole-1-carboxylate?
The canonical SMILES for butyl 5-nitroindole-1-carboxylate is CCCCOC(=O)n1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of butyl 5-nitroindole-1-carboxylate?
The InChIKey is KODDXXWPTDYRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-3-8-19-13(16)14-7-6-10-9-11(15(17)18)4-5-12(10)14/h4-7,9H,2-3,8H2,1H3.
What are the key properties of butyl 5-nitroindole-1-carboxylate?
butyl 5-nitroindole-1-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-nitroindole-1-carboxylate is sourced from PubChem (CID 174572315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).