(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium

C18H14ClN4O3+ — CID 123768763

IUPAC(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium
SMILESCOC(=O)c1c(CN=[N+]=N)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C18H14ClN4O3/c1-26-18(25)16-14(10-21-22-20)17(24)13-8-7-11(19)9-15(13)23(16)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3/q+1
InChIKeyDEROZPGTTPOOOB-UHFFFAOYSA-N
MW369.79 g/mol
LogP3.48
Rot. Bonds4

About (7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium

(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium (PubChem CID 123768763) has the molecular formula C18H14ClN4O3+ and a molecular weight of 369.79 g/mol. Its IUPAC name is (7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium.

Molecular Properties

Compound Name(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium
PubChem CID123768763
Molecular FormulaC18H14ClN4O3+
Molecular Weight369.79 g/mol
Exact Mass369.07
IUPAC Name(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium
SMILESCOC(=O)c1c(CN=[N+]=N)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C18H14ClN4O3/c1-26-18(25)16-14(10-21-22-20)17(24)13-8-7-11(19)9-15(13)23(16)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3/q+1
InChIKeyDEROZPGTTPOOOB-UHFFFAOYSA-N
XLogP3.48
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 7-chloro-3-ethyl-4-oxo-1-phenylquinoline-2-carboxylate
CID 118601550
methyl 7-chloro-3-[[(4-methoxycarbonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208523
methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846189
methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846264
methyl 7-chloro-4-oxo-1-phenyl-3-[(4-sulfamoylphenyl)methyl]quinoline-2-carboxylate
CID 59846273
methyl 7-chloro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846246
methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
CID 71208509
methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 71209084
methyl 7-chloro-3-[[4-(2,3-dihydroxypropylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846242
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate
CID 89391689
methyl 7-chloro-3-[[[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208521

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium?
The IUPAC name of (7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium (CID 123768763) is (7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium.
What is the SMILES notation for (7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium?
The canonical SMILES for (7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium is COC(=O)c1c(CN=[N+]=N)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of (7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium?
The InChIKey is DEROZPGTTPOOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN4O3/c1-26-18(25)16-14(10-21-22-20)17(24)13-8-7-11(19)9-15(13)23(16)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3/q+1.
What are the key properties of (7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium?
(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium has a molecular weight of 369.79 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium is sourced from PubChem (CID 123768763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).