methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate

C19H17ClN2O4 — CID 89391689

IUPACmethyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNCl)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIInChI=1S/C19H17ClN2O4/c1-25-13-8-9-14-16(10-13)22(12-6-4-3-5-7-12)17(19(24)26-2)15(11-21-20)18(14)23/h3-10,21H,11H2,1-2H3
InChIKeySAAKNLFNMDGOQD-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.03
Rot. Bonds5

About methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate

methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 89391689) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID89391689
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Namemethyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNCl)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIInChI=1S/C19H17ClN2O4/c1-25-13-8-9-14-16(10-13)22(12-6-4-3-5-7-12)17(19(24)26-2)15(11-21-20)18(14)23/h3-10,21H,11H2,1-2H3
InChIKeySAAKNLFNMDGOQD-UHFFFAOYSA-N
XLogP3.03
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208938
methyl 7-methoxy-4-oxo-1-phenyl-3-[(pyridine-3-carbonylamino)methyl]quinoline-2-carboxylate
CID 71208704
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
(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium
CID 123768763
methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
CID 71208509
methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846264
methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846189
methyl 7-chloro-4-oxo-1-phenyl-3-[(4-sulfamoylphenyl)methyl]quinoline-2-carboxylate
CID 59846273
methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846191
methyl 7-chloro-3-[[[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208521
methyl 7-chloro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846246

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate (CID 89391689) is methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNCl)c(=O)c2ccc(OC)cc2n1-c1ccccc1.
What is the InChIKey of methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is SAAKNLFNMDGOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-25-13-8-9-14-16(10-13)22(12-6-4-3-5-7-12)17(19(24)26-2)15(11-21-20)18(14)23/h3-10,21H,11H2,1-2H3.
What are the key properties of methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 372.81 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 89391689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).