amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium

C19H18N5O5+ — CID 23991983

IUPACamino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium
SMILESCCOC(=O)c1ccc(Nc2c([N+](N)=O)cc([N+](=O)[O-])c3ccc(C)nc23)cc1
InChIInChI=1S/C19H17N5O5/c1-3-29-19(25)12-5-7-13(8-6-12)22-18-16(23(20)26)10-15(24(27)28)14-9-4-11(2)21-17(14)18/h4-10H,3H2,1-2H3,(H2-,20,22,25,26)/p+1
InChIKeyAHMFJXFOKZKLCH-UHFFFAOYSA-O
MW396.38 g/mol
LogP3.66
Rot. Bonds6

About amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium

amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium (PubChem CID 23991983) has the molecular formula C19H18N5O5+ and a molecular weight of 396.38 g/mol. Its IUPAC name is amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium.

Molecular Properties

Compound Nameamino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium
PubChem CID23991983
Molecular FormulaC19H18N5O5+
Molecular Weight396.38 g/mol
Exact Mass396.13
IUPAC Nameamino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium
SMILESCCOC(=O)c1ccc(Nc2c([N+](N)=O)cc([N+](=O)[O-])c3ccc(C)nc23)cc1
InChIInChI=1S/C19H17N5O5/c1-3-29-19(25)12-5-7-13(8-6-12)22-18-16(23(20)26)10-15(24(27)28)14-9-4-11(2)21-17(14)18/h4-10H,3H2,1-2H3,(H2-,20,22,25,26)/p+1
InChIKeyAHMFJXFOKZKLCH-UHFFFAOYSA-O
XLogP3.66
TPSA140.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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

amino-[2-methyl-5-nitro-8-(pyridin-2-ylamino)quinolin-7-yl]-oxoazanium
CID 23763738
methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 4170370
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate
CID 12025852
ethyl 4-[(2,8-dimethylquinolin-4-yl)amino]benzoate
CID 715750
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate
CID 67513823
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
CID 3744088

Frequently Asked Questions

What is the IUPAC name of amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium?
The IUPAC name of amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium (CID 23991983) is amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium.
What is the SMILES notation for amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium?
The canonical SMILES for amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium is CCOC(=O)c1ccc(Nc2c([N+](N)=O)cc([N+](=O)[O-])c3ccc(C)nc23)cc1.
What is the InChIKey of amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium?
The InChIKey is AHMFJXFOKZKLCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17N5O5/c1-3-29-19(25)12-5-7-13(8-6-12)22-18-16(23(20)26)10-15(24(27)28)14-9-4-11(2)21-17(14)18/h4-10H,3H2,1-2H3,(H2-,20,22,25,26)/p+1.
What are the key properties of amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium?
amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium has a molecular weight of 396.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium is sourced from PubChem (CID 23991983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).