5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile

C20H21BrN8O6 — CID 158609111

IUPAC5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile
SMILESC1COCCN1.N#Cc1ncc(Br)cc1[N+](=O)[O-].N#Cc1ncc(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3.C6H2BrN3O2.C4H9NO/c11-6-9-10(14(15)16)5-8(7-12-9)13-1-3-17-4-2-13;7-4-1-6(10(11)12)5(2-8)9-3-4;1-3-6-4-2-5-1/h5,7H,1-4H2;1,3H;5H,1-4H2
InChIKeyHWPKUDUKOUMNOU-UHFFFAOYSA-N
MW549.34 g/mol
LogP1.93
Rot. Bonds3

About 5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile

5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile (PubChem CID 158609111) has the molecular formula C20H21BrN8O6 and a molecular weight of 549.34 g/mol. Its IUPAC name is 5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile
PubChem CID158609111
Molecular FormulaC20H21BrN8O6
Molecular Weight549.34 g/mol
Exact Mass548.08
IUPAC Name5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile
SMILESC1COCCN1.N#Cc1ncc(Br)cc1[N+](=O)[O-].N#Cc1ncc(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3.C6H2BrN3O2.C4H9NO/c11-6-9-10(14(15)16)5-8(7-12-9)13-1-3-17-4-2-13;7-4-1-6(10(11)12)5(2-8)9-3-4;1-3-6-4-2-5-1/h5,7H,1-4H2;1,3H;5H,1-4H2
InChIKeyHWPKUDUKOUMNOU-UHFFFAOYSA-N
XLogP1.93
TPSA193.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-nitropyridine-2-carbonitrile
CID 2769698
5-bromo-3-morpholin-4-ylpyridine-2-carbonitrile
CID 90456532
4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine
CID 161049288
5-bromo-3-piperazin-1-ylpyridine-2-carbonitrile
CID 167443591
4-(3,5-dinitro-2-pyridinyl)morpholine
CID 2847997
4-(2-nitro-5-piperazin-1-ylphenyl)morpholine;hydrochloride
CID 17354179
4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine
CID 162166043
12-bromo-4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-chloro-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;morpholine
CID 161359604
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
4-(4-iodo-3-nitrophenyl)morpholine
CID 121330336
4-(5-bromo-3-nitro-2-pyridinyl)-3-ethylmorpholine
CID 61375480
1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine
CID 82994314

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile?
The IUPAC name of 5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile (CID 158609111) is 5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile is C1COCCN1.N#Cc1ncc(Br)cc1[N+](=O)[O-].N#Cc1ncc(N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile?
The InChIKey is HWPKUDUKOUMNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3.C6H2BrN3O2.C4H9NO/c11-6-9-10(14(15)16)5-8(7-12-9)13-1-3-17-4-2-13;7-4-1-6(10(11)12)5(2-8)9-3-4;1-3-6-4-2-5-1/h5,7H,1-4H2;1,3H;5H,1-4H2.
What are the key properties of 5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile?
5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile has a molecular weight of 549.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 158609111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).