1-but-2-ynyl-6-nitroindole

C12H10N2O2 — CID 116620986

IUPAC1-but-2-ynyl-6-nitroindole
SMILESCC#CCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O2/c1-2-3-7-13-8-6-10-4-5-11(14(15)16)9-12(10)13/h4-6,8-9H,7H2,1H3
InChIKeyYEQVFLNWZWKMEA-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.57
Rot. Bonds2

About 1-but-2-ynyl-6-nitroindole

1-but-2-ynyl-6-nitroindole (PubChem CID 116620986) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-but-2-ynyl-6-nitroindole.

Molecular Properties

Compound Name1-but-2-ynyl-6-nitroindole
PubChem CID116620986
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name1-but-2-ynyl-6-nitroindole
SMILESCC#CCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O2/c1-2-3-7-13-8-6-10-4-5-11(14(15)16)9-12(10)13/h4-6,8-9H,7H2,1H3
InChIKeyYEQVFLNWZWKMEA-UHFFFAOYSA-N
XLogP2.57
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-but-2-ynyl-6-nitroindole 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

1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864
1-(3-methylbutyl)-6-nitroindole
CID 116621059
1-(6-nitroindol-1-yl)butan-2-one
CID 62039751
2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile
CID 116621000
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate
CID 81092389
2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile
CID 106714558
methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate
CID 157484608
N,N-dimethyl-3-(6-nitroindol-1-yl)propanamide
CID 116621018
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954
1-(2-butoxyethyl)-6-nitroindole
CID 116621040

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-6-nitroindole?
The IUPAC name of 1-but-2-ynyl-6-nitroindole (CID 116620986) is 1-but-2-ynyl-6-nitroindole.
What is the SMILES notation for 1-but-2-ynyl-6-nitroindole?
The canonical SMILES for 1-but-2-ynyl-6-nitroindole is CC#CCn1ccc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-but-2-ynyl-6-nitroindole?
The InChIKey is YEQVFLNWZWKMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-2-3-7-13-8-6-10-4-5-11(14(15)16)9-12(10)13/h4-6,8-9H,7H2,1H3.
What are the key properties of 1-but-2-ynyl-6-nitroindole?
1-but-2-ynyl-6-nitroindole has a molecular weight of 214.22 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-6-nitroindole is sourced from PubChem (CID 116620986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).