1-but-3-enyl-7-nitroindole

C12H12N2O2 — CID 114936238

IUPAC1-but-3-enyl-7-nitroindole
SMILESC=CCCn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H12N2O2/c1-2-3-8-13-9-7-10-5-4-6-11(12(10)13)14(15)16/h2,4-7,9H,1,3,8H2
InChIKeyIOPATJKRYFRXTF-UHFFFAOYSA-N
MW216.24 g/mol
LogP3.13
Rot. Bonds4

About 1-but-3-enyl-7-nitroindole

1-but-3-enyl-7-nitroindole (PubChem CID 114936238) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-but-3-enyl-7-nitroindole.

Molecular Properties

Compound Name1-but-3-enyl-7-nitroindole
PubChem CID114936238
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-but-3-enyl-7-nitroindole
SMILESC=CCCn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H12N2O2/c1-2-3-8-13-9-7-10-5-4-6-11(12(10)13)14(15)16/h2,4-7,9H,1,3,8H2
InChIKeyIOPATJKRYFRXTF-UHFFFAOYSA-N
XLogP3.13
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
1-(3-methylsulfonylpropyl)-7-nitroindole
CID 115874242
potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
CID 114936019
1-(3,3-diethoxypropyl)-7-nitroindole
CID 114936003
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
1-[3-(2-methoxyethoxy)propyl]-7-nitroindole
CID 103413364
N,N-dimethyl-4-(7-nitroindol-1-yl)butanamide
CID 114936098
ethyl 3-(7-nitroindol-1-yl)propanoate
CID 114935544
1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole
CID 103015566
(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
CID 114935542
N-cyclopropyl-3-(7-nitroindol-1-yl)propanamide
CID 114936168

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-7-nitroindole?
The IUPAC name of 1-but-3-enyl-7-nitroindole (CID 114936238) is 1-but-3-enyl-7-nitroindole.
What is the SMILES notation for 1-but-3-enyl-7-nitroindole?
The canonical SMILES for 1-but-3-enyl-7-nitroindole is C=CCCn1ccc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 1-but-3-enyl-7-nitroindole?
The InChIKey is IOPATJKRYFRXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-3-8-13-9-7-10-5-4-6-11(12(10)13)14(15)16/h2,4-7,9H,1,3,8H2.
What are the key properties of 1-but-3-enyl-7-nitroindole?
1-but-3-enyl-7-nitroindole has a molecular weight of 216.24 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-7-nitroindole is sourced from PubChem (CID 114936238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).