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

C12H13ClN2O2 — CID 86600498

IUPAC4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
SMILESC#CCNC1CCc2c1cccc2[N+](=O)[O-].Cl
InChIInChI=1S/C12H12N2O2.ClH/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;1H
InChIKeyCTLXILVJQXRLCY-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.23
Rot. Bonds3

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

4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride (PubChem CID 86600498) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride.

Molecular Properties

Compound Name4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
PubChem CID86600498
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
SMILESC#CCNC1CCc2c1cccc2[N+](=O)[O-].Cl
InChIInChI=1S/C12H12N2O2.ClH/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;1H
InChIKeyCTLXILVJQXRLCY-UHFFFAOYSA-N
XLogP2.23
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.23
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'}

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Related Compounds

4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 86600499
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;hydrochloride?
The IUPAC name of 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride (CID 86600498) is 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride.
What is the SMILES notation for 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride?
The canonical SMILES for 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride is C#CCNC1CCc2c1cccc2[N+](=O)[O-].Cl.
What is the InChIKey of 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride?
The InChIKey is CTLXILVJQXRLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.ClH/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;1H.
What are the key properties of 4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride?
4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride has a molecular weight of 252.70 g/mol, XLogP of 2.23, 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;hydrochloride is sourced from PubChem (CID 86600498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).