6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile

C13H14N4O2 — CID 103578069

IUPAC6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCCC2=CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O2/c14-9-11-12(17(18)19)5-6-13(16-11)15-8-7-10-3-1-2-4-10/h3,5-6H,1-2,4,7-8H2,(H,15,16)
InChIKeyBOIJCTUNFWYFAJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.77
Rot. Bonds5

About 6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile

6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103578069) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103578069
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCCC2=CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O2/c14-9-11-12(17(18)19)5-6-13(16-11)15-8-7-10-3-1-2-4-10/h3,5-6H,1-2,4,7-8H2,(H,15,16)
InChIKeyBOIJCTUNFWYFAJ-UHFFFAOYSA-N
XLogP2.77
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile
CID 103472204
3-nitro-6-(2-pyridin-3-ylethylamino)pyridine-2-carbonitrile
CID 103471291
3-nitro-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-2-carbonitrile
CID 133499948
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
CID 115469617
6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile
CID 103471217
6-[2-[cyclopropyl(ethyl)amino]ethylamino]-3-nitropyridine-2-carbonitrile
CID 103578006
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitropyrazol-3-amine
CID 106177711
4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
CID 106177272
2-[2-(cyclopenten-1-yl)ethylamino]quinoline-4-carbonitrile
CID 103844235
2-[2-(cyclopenten-1-yl)ethylamino]-6-methylpyridine-4-carbonitrile
CID 106173577

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile (CID 103578069) is 6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile is N#Cc1nc(NCCC2=CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is BOIJCTUNFWYFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-9-11-12(17(18)19)5-6-13(16-11)15-8-7-10-3-1-2-4-10/h3,5-6H,1-2,4,7-8H2,(H,15,16).
What are the key properties of 6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile?
6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103578069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).