7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium

C17H16N3O2+ — CID 157164878

IUPAC7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium
SMILESCC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C([N+](=O)[O-])C=CC12
InChIInChI=1S/C17H16N3O2/c1-2-18-15-5-3-4-6-16(15)19-14-9-8-13(20(21)22)11-12(14)7-10-17(18)19/h3-11,14,16H,2H2,1H3/q+1
InChIKeyIOASLEKLIRXWOE-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.15
Rot. Bonds2

About 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium

7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium (PubChem CID 157164878) has the molecular formula C17H16N3O2+ and a molecular weight of 294.33 g/mol. Its IUPAC name is 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium.

Molecular Properties

Compound Name7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium
PubChem CID157164878
Molecular FormulaC17H16N3O2+
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium
SMILESCC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C([N+](=O)[O-])C=CC12
InChIInChI=1S/C17H16N3O2/c1-2-18-15-5-3-4-6-16(15)19-14-9-8-13(20(21)22)11-12(14)7-10-17(18)19/h3-11,14,16H,2H2,1H3/q+1
InChIKeyIOASLEKLIRXWOE-UHFFFAOYSA-N
XLogP2.15
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-Butylpyridin-4-ylidene)-4-nitrobenzimidazole
CID 4660561
5-Methyl-7-nitro-4a,5b-dihydroindolo[3,2-b]quinoline
CID 148240573
7-Ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride
CID 157164877
6-Nitro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
CID 176005235
2-(1-Butyl-4-pyridinylidene)-5-nitrobenzimidazole
CID 129365031

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium?
The IUPAC name of 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium (CID 157164878) is 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium.
What is the SMILES notation for 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium?
The canonical SMILES for 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium is CC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C([N+](=O)[O-])C=CC12.
What is the InChIKey of 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium?
The InChIKey is IOASLEKLIRXWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N3O2/c1-2-18-15-5-3-4-6-16(15)19-14-9-8-13(20(21)22)11-12(14)7-10-17(18)19/h3-11,14,16H,2H2,1H3/q+1.
What are the key properties of 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium?
7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium has a molecular weight of 294.33 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium is sourced from PubChem (CID 157164878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).