2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine

C37H61ClN12O7 — CID 158112728

IUPAC2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine
SMILESC.NCCCN1CCOCC1.Nc1ccc(NCCCN2CCOCC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(NCCCN2CCOCC2)nc1
InChIInChI=1S/C12H18N4O3.C12H20N4O.C7H16N2O.C5H3ClN2O2.CH4/c17-16(18)11-2-3-12(14-10-11)13-4-1-5-15-6-8-19-9-7-15;13-11-2-3-12(15-10-11)14-4-1-5-16-6-8-17-9-7-16;8-2-1-3-9-4-6-10-7-5-9;6-5-2-1-4(3-7-5)8(9)10;/h2-3,10H,1,4-9H2,(H,13,14);2-3,10H,1,4-9,13H2,(H,14,15);1-8H2;1-3H;1H4
InChIKeyFQQCYFKFQMGNPP-UHFFFAOYSA-N
MW821.42 g/mol
LogP3.87
Rot. Bonds15

About 2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine

2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine (PubChem CID 158112728) has the molecular formula C37H61ClN12O7 and a molecular weight of 821.42 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine.

Molecular Properties

Compound Name2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine
PubChem CID158112728
Molecular FormulaC37H61ClN12O7
Molecular Weight821.42 g/mol
Exact Mass820.45
IUPAC Name2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine
SMILESC.NCCCN1CCOCC1.Nc1ccc(NCCCN2CCOCC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(NCCCN2CCOCC2)nc1
InChIInChI=1S/C12H18N4O3.C12H20N4O.C7H16N2O.C5H3ClN2O2.CH4/c17-16(18)11-2-3-12(14-10-11)13-4-1-5-15-6-8-19-9-7-15;13-11-2-3-12(15-10-11)14-4-1-5-16-6-8-17-9-7-16;8-2-1-3-9-4-6-10-7-5-9;6-5-2-1-4(3-7-5)8(9)10;/h2-3,10H,1,4-9H2,(H,13,14);2-3,10H,1,4-9,13H2,(H,14,15);1-8H2;1-3H;1H4
InChIKeyFQQCYFKFQMGNPP-UHFFFAOYSA-N
XLogP3.87
TPSA238.46 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.42
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine?
The IUPAC name of 2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine (CID 158112728) is 2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine.
What is the SMILES notation for 2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine?
The canonical SMILES for 2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine is C.NCCCN1CCOCC1.Nc1ccc(NCCCN2CCOCC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(NCCCN2CCOCC2)nc1.
What is the InChIKey of 2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine?
The InChIKey is FQQCYFKFQMGNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3.C12H20N4O.C7H16N2O.C5H3ClN2O2.CH4/c17-16(18)11-2-3-12(14-10-11)13-4-1-5-15-6-8-19-9-7-15;13-11-2-3-12(15-10-11)14-4-1-5-16-6-8-17-9-7-16;8-2-1-3-9-4-6-10-7-5-9;6-5-2-1-4(3-7-5)8(9)10;/h2-3,10H,1,4-9H2,(H,13,14);2-3,10H,1,4-9,13H2,(H,14,15);1-8H2;1-3H;1H4.
What are the key properties of 2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine?
2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine has a molecular weight of 821.42 g/mol, XLogP of 3.87, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyridine;methane;3-morpholin-4-ylpropan-1-amine;N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine;2-N-(3-morpholin-4-ylpropyl)pyridine-2,5-diamine is sourced from PubChem (CID 158112728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).