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

C17H16ClN3O2 — CID 157164877

IUPAC7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride
SMILESCC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C([N+](=O)[O-])C=CC12.[Cl-]
InChIInChI=1S/C17H16N3O2.ClH/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;1H/q+1;/p-1
InChIKeyQMUCDDPTYSNMQU-UHFFFAOYSA-M
MW329.79 g/mol
LogP-0.85
Rot. Bonds2

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

7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride (PubChem CID 157164877) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride.

Molecular Properties

Compound Name7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride
PubChem CID157164877
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride
SMILESCC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C([N+](=O)[O-])C=CC12.[Cl-]
InChIInChI=1S/C17H16N3O2.ClH/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;1H/q+1;/p-1
InChIKeyQMUCDDPTYSNMQU-UHFFFAOYSA-M
XLogP-0.85
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 5-0.85
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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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride?
The IUPAC name of 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride (CID 157164877) is 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride.
What is the SMILES notation for 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride?
The canonical SMILES for 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride is CC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C([N+](=O)[O-])C=CC12.[Cl-].
What is the InChIKey of 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride?
The InChIKey is QMUCDDPTYSNMQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N3O2.ClH/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;1H/q+1;/p-1.
What are the key properties of 7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride?
7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium chloride has a molecular weight of 329.79 g/mol, XLogP of -0.85, 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 chloride is sourced from PubChem (CID 157164877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).