4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium

C11H12N5O5+ — CID 4123455

IUPAC4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium
SMILESO=[N+]([O-])c1cc2nc([NH+]3CCOCC3)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O5/c17-15(18)9-5-7-8(6-10(9)16(19)20)13-11(12-7)14-1-3-21-4-2-14/h5-6H,1-4H2,(H,12,13)/p+1
InChIKeyFPMFXAVGFDYILL-UHFFFAOYSA-O
MW294.25 g/mol
LogP-0.07
Rot. Bonds3

About 4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium

4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium (PubChem CID 4123455) has the molecular formula C11H12N5O5+ and a molecular weight of 294.25 g/mol. Its IUPAC name is 4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium.

Molecular Properties

Compound Name4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium
PubChem CID4123455
Molecular FormulaC11H12N5O5+
Molecular Weight294.25 g/mol
Exact Mass294.08
IUPAC Name4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium
SMILESO=[N+]([O-])c1cc2nc([NH+]3CCOCC3)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O5/c17-15(18)9-5-7-8(6-10(9)16(19)20)13-11(12-7)14-1-3-21-4-2-14/h5-6H,1-4H2,(H,12,13)/p+1
InChIKeyFPMFXAVGFDYILL-UHFFFAOYSA-O
XLogP-0.07
TPSA128.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-chloro-5-methyl-6-nitro-1H-benzimidazole
CID 137189736
N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide
CID 54119002
2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole
CID 154638956
disodium;6,7-dinitroquinoxaline-2,3-diolate
CID 172966637
3-amino-7-chloro-6-nitro-1H-quinoxalin-2-one
CID 10752580
6,7-dinitroquinoxaline
CID 2724608
3-iodo-4-nitro-1-(oxan-4-yl)pyrazole
CID 122684246
ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369157
7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one
CID 101030038
6,7-dinitro-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione
CID 10848460
4-(3,5-dinitro-2-pyridinyl)morpholine
CID 2847997
methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate
CID 141219457

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium?
The IUPAC name of 4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium (CID 4123455) is 4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium.
What is the SMILES notation for 4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium?
The canonical SMILES for 4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium is O=[N+]([O-])c1cc2nc([NH+]3CCOCC3)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium?
The InChIKey is FPMFXAVGFDYILL-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11N5O5/c17-15(18)9-5-7-8(6-10(9)16(19)20)13-11(12-7)14-1-3-21-4-2-14/h5-6H,1-4H2,(H,12,13)/p+1.
What are the key properties of 4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium?
4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium has a molecular weight of 294.25 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium is sourced from PubChem (CID 4123455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).