6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile

C13H17N5O3 — CID 103471217

IUPAC6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCCCN2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c14-10-11-12(18(19)20)2-3-13(16-11)15-4-1-5-17-6-8-21-9-7-17/h2-3H,1,4-9H2,(H,15,16)
InChIKeyMFYJBQNCKROVPD-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.00
Rot. Bonds6

About 6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile

6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile (PubChem CID 103471217) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile
PubChem CID103471217
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCCCN2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c14-10-11-12(18(19)20)2-3-13(16-11)15-4-1-5-17-6-8-21-9-7-17/h2-3H,1,4-9H2,(H,15,16)
InChIKeyMFYJBQNCKROVPD-UHFFFAOYSA-N
XLogP1.00
TPSA104.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-nitro-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-2-carbonitrile
CID 133499948
6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile
CID 103472204
4-methyl-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79173434
5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
CID 115348699
6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103578011
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679
6-chloro-N-(3-morpholin-4-ylpropyl)-4-nitropyridin-2-amine
CID 103888266
6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile
CID 103577984
5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile
CID 139017550
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
CID 84592604
6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103578069
6-[(4-methylpiperazin-1-yl)amino]-3-nitropyridine-2-carbonitrile
CID 103471923

Frequently Asked Questions

What is the IUPAC name of 6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile (CID 103471217) is 6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile is N#Cc1nc(NCCCN2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile?
The InChIKey is MFYJBQNCKROVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c14-10-11-12(18(19)20)2-3-13(16-11)15-4-1-5-17-6-8-21-9-7-17/h2-3H,1,4-9H2,(H,15,16).
What are the key properties of 6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile?
6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).