5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride

C16H11ClN4O4 — CID 45266499

IUPAC5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride
SMILESC[n+]1c2ccccc2cc2[nH]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3c21.[Cl-]
InChIInChI=1S/C16H10N4O4.ClH/c1-18-13-5-3-2-4-9(13)6-12-16(18)15-11(17-12)7-10(19(21)22)8-14(15)20(23)24;/h2-8H,1H3;1H
InChIKeyANBVSIBXJYCNGQ-UHFFFAOYSA-N
MW358.74 g/mol
LogP0.12
Rot. Bonds2

About 5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride

5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride (PubChem CID 45266499) has the molecular formula C16H11ClN4O4 and a molecular weight of 358.74 g/mol. Its IUPAC name is 5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride.

Molecular Properties

Compound Name5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride
PubChem CID45266499
Molecular FormulaC16H11ClN4O4
Molecular Weight358.74 g/mol
Exact Mass358.05
IUPAC Name5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride
SMILESC[n+]1c2ccccc2cc2[nH]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3c21.[Cl-]
InChIInChI=1S/C16H10N4O4.ClH/c1-18-13-5-3-2-4-9(13)6-12-16(18)15-11(17-12)7-10(19(21)22)8-14(15)20(23)24;/h2-8H,1H3;1H
InChIKeyANBVSIBXJYCNGQ-UHFFFAOYSA-N
XLogP0.12
TPSA105.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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

hydrogen sulfate;5-methyl-3-nitro-10H-indolo[3,2-b]quinolin-5-ium
CID 10317326
5,7-dinitro-3-phenyl-1H-quinoxalin-2-one
CID 24796801
5,7-dinitro-2-phenyl-1H-indole
CID 10062345
10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
CID 164611367
6,8-dinitroquinoline
CID 11106850
2-methyl-1,3,5-trinitrobenzene
CID 87172748
10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate
CID 164677656
2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
CID 11783871
1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
2,3-dinitrohexacene
CID 101108857
1-methoxy-4,6-dinitro-3-phenylindole
CID 101390993

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride?
The IUPAC name of 5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride (CID 45266499) is 5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride.
What is the SMILES notation for 5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride?
The canonical SMILES for 5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride is C[n+]1c2ccccc2cc2[nH]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3c21.[Cl-].
What is the InChIKey of 5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride?
The InChIKey is ANBVSIBXJYCNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4.ClH/c1-18-13-5-3-2-4-9(13)6-12-16(18)15-11(17-12)7-10(19(21)22)8-14(15)20(23)24;/h2-8H,1H3;1H.
What are the key properties of 5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride?
5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride has a molecular weight of 358.74 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6,8-dinitro-10H-indolo[3,2-b]quinolin-5-ium chloride is sourced from PubChem (CID 45266499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).