5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol

C21H16ClN4O3+ — CID 7484290

IUPAC5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
SMILESO=[N+]([O-])c1ccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C21H15ClN4O3/c22-17-12-16(21(27)20-15(17)4-3-11-24-20)19(25-18-5-1-2-10-23-18)13-6-8-14(9-7-13)26(28)29/h1-12,19,27H,(H,23,25)/p+1/t19-/m0/s1
InChIKeyUSIQCHRWOBQZTQ-IBGZPJMESA-O
MW407.84 g/mol
LogP4.52
Rot. Bonds5

About 5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol

5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol (PubChem CID 7484290) has the molecular formula C21H16ClN4O3+ and a molecular weight of 407.84 g/mol. Its IUPAC name is 5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
PubChem CID7484290
Molecular FormulaC21H16ClN4O3+
Molecular Weight407.84 g/mol
Exact Mass407.09
IUPAC Name5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
SMILESO=[N+]([O-])c1ccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C21H15ClN4O3/c22-17-12-16(21(27)20-15(17)4-3-11-24-20)19(25-18-5-1-2-10-23-18)13-6-8-14(9-7-13)26(28)29/h1-12,19,27H,(H,23,25)/p+1/t19-/m0/s1
InChIKeyUSIQCHRWOBQZTQ-IBGZPJMESA-O
XLogP4.52
TPSA102.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The IUPAC name of 5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol (CID 7484290) is 5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol.
What is the SMILES notation for 5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The canonical SMILES for 5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol is O=[N+]([O-])c1ccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1.
What is the InChIKey of 5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The InChIKey is USIQCHRWOBQZTQ-IBGZPJMESA-O. The full InChI is InChI=1S/C21H15ClN4O3/c22-17-12-16(21(27)20-15(17)4-3-11-24-20)19(25-18-5-1-2-10-23-18)13-6-8-14(9-7-13)26(28)29/h1-12,19,27H,(H,23,25)/p+1/t19-/m0/s1.
What are the key properties of 5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol has a molecular weight of 407.84 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 7484290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).