4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

C12H12N2O2 — CID 86600499

IUPAC4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCNC1CCc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14(15)16/h1,3-5,11,13H,6-8H2
InChIKeyFLVILFKXCZKENZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.80
Rot. Bonds3

About 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 86600499) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
PubChem CID86600499
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCNC1CCc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14(15)16/h1,3-5,11,13H,6-8H2
InChIKeyFLVILFKXCZKENZ-UHFFFAOYSA-N
XLogP1.80
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
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 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine 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

4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 86600498
formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378998
4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine
CID 103846474
benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53379225
N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 63746470
(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024
4-methyl-1-(4-nitro-2,3-dihydro-1H-inden-1-yl)piperidine
CID 165486714
N-[2-(2-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 63062965
2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378885
4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 119123652
1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene
CID 70821643
4-methoxy-N-(4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133361598

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (CID 86600499) is 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is C#CCNC1CCc2c1cccc2[N+](=O)[O-].
What is the InChIKey of 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is FLVILFKXCZKENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14(15)16/h1,3-5,11,13H,6-8H2.
What are the key properties of 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 216.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 86600499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).