2-butyl-5-nitro-1H-indol-7-amine

C12H15N3O2 — CID 121008610

IUPAC2-butyl-5-nitro-1H-indol-7-amine
SMILESCCCCc1cc2cc([N+](=O)[O-])cc(N)c2[nH]1
InChIInChI=1S/C12H15N3O2/c1-2-3-4-9-5-8-6-10(15(16)17)7-11(13)12(8)14-9/h5-7,14H,2-4,13H2,1H3
InChIKeyKRLXGKLUUPUKJJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.00
Rot. Bonds4

About 2-butyl-5-nitro-1H-indol-7-amine

2-butyl-5-nitro-1H-indol-7-amine (PubChem CID 121008610) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-butyl-5-nitro-1H-indol-7-amine.

Molecular Properties

Compound Name2-butyl-5-nitro-1H-indol-7-amine
PubChem CID121008610
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-butyl-5-nitro-1H-indol-7-amine
SMILESCCCCc1cc2cc([N+](=O)[O-])cc(N)c2[nH]1
InChIInChI=1S/C12H15N3O2/c1-2-3-4-9-5-8-6-10(15(16)17)7-11(13)12(8)14-9/h5-7,14H,2-4,13H2,1H3
InChIKeyKRLXGKLUUPUKJJ-UHFFFAOYSA-N
XLogP3.00
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-butyl-5-nitro-1H-indol-7-amine?
The IUPAC name of 2-butyl-5-nitro-1H-indol-7-amine (CID 121008610) is 2-butyl-5-nitro-1H-indol-7-amine.
What is the SMILES notation for 2-butyl-5-nitro-1H-indol-7-amine?
The canonical SMILES for 2-butyl-5-nitro-1H-indol-7-amine is CCCCc1cc2cc([N+](=O)[O-])cc(N)c2[nH]1.
What is the InChIKey of 2-butyl-5-nitro-1H-indol-7-amine?
The InChIKey is KRLXGKLUUPUKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-3-4-9-5-8-6-10(15(16)17)7-11(13)12(8)14-9/h5-7,14H,2-4,13H2,1H3.
What are the key properties of 2-butyl-5-nitro-1H-indol-7-amine?
2-butyl-5-nitro-1H-indol-7-amine has a molecular weight of 233.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-nitro-1H-indol-7-amine is sourced from PubChem (CID 121008610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).