9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride

C20H12ClN3O4 — CID 15496529

IUPAC9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride
SMILESO=c1occc2c1cc1[nH]c3ccccc3c1[n+]2-c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C20H11N3O4.ClH/c24-20-15-11-17-19(14-3-1-2-4-16(14)21-17)22(18(15)9-10-27-20)12-5-7-13(8-6-12)23(25)26;/h1-11H;1H
InChIKeyLLVZEVVASBCDAI-UHFFFAOYSA-N
MW393.79 g/mol
LogP0.62
Rot. Bonds2

About 9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride

9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride (PubChem CID 15496529) has the molecular formula C20H12ClN3O4 and a molecular weight of 393.79 g/mol. Its IUPAC name is 9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride.

Molecular Properties

Compound Name9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride
PubChem CID15496529
Molecular FormulaC20H12ClN3O4
Molecular Weight393.79 g/mol
Exact Mass393.05
IUPAC Name9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride
SMILESO=c1occc2c1cc1[nH]c3ccccc3c1[n+]2-c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C20H11N3O4.ClH/c24-20-15-11-17-19(14-3-1-2-4-16(14)21-17)22(18(15)9-10-27-20)12-5-7-13(8-6-12)23(25)26;/h1-11H;1H
InChIKeyLLVZEVVASBCDAI-UHFFFAOYSA-N
XLogP0.62
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride with MolForge

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Related Compounds

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hydrogen sulfate;5-methyl-3-nitro-10H-indolo[3,2-b]quinolin-5-ium
CID 10317326
2-nitro-10H-acridin-9-one;sulfuryl dichloride
CID 159861980
7-(4-nitrophenyl)-5,12-dihydroindolo[3,2-a]carbazole
CID 56641148
3-methyl-2-(4-nitrophenyl)-1H-indole
CID 132544245
2-amino-3-[(4-nitrophenyl)diazenyl]-1H-quinolin-4-one
CID 135509420
4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one
CID 71430413
ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile
CID 143136086
dimethyl-[[3-(4-nitroanilino)-1H-indol-2-yl]methylidene]azanium chloride
CID 15498911
4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one
CID 54704875
3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one
CID 58625502
2-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-quinolin-4-one
CID 177450866

Frequently Asked Questions

What is the IUPAC name of 9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride?
The IUPAC name of 9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride (CID 15496529) is 9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride.
What is the SMILES notation for 9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride?
The canonical SMILES for 9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride is O=c1occc2c1cc1[nH]c3ccccc3c1[n+]2-c1ccc([N+](=O)[O-])cc1.[Cl-].
What is the InChIKey of 9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride?
The InChIKey is LLVZEVVASBCDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O4.ClH/c24-20-15-11-17-19(14-3-1-2-4-16(14)21-17)22(18(15)9-10-27-20)12-5-7-13(8-6-12)23(25)26;/h1-11H;1H.
What are the key properties of 9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride?
9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride has a molecular weight of 393.79 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)-5-oxa-17-aza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaen-4-one chloride is sourced from PubChem (CID 15496529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).