methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate

C24H19N5O6 — CID 23824962

IUPACmethyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C24H19N5O6/c1-34-23(30)14-3-7-16(8-4-14)25-21-22(26-17-9-5-15(6-10-17)24(31)35-2)28-20-13-18(29(32)33)11-12-19(20)27-21/h3-13H,1-2H3,(H,25,27)(H,26,28)
InChIKeyMVDAQMXGXOBEPE-UHFFFAOYSA-N
MW473.45 g/mol
LogP4.60
Rot. Bonds7

About methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate

methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate (PubChem CID 23824962) has the molecular formula C24H19N5O6 and a molecular weight of 473.45 g/mol. Its IUPAC name is methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate
PubChem CID23824962
Molecular FormulaC24H19N5O6
Molecular Weight473.45 g/mol
Exact Mass473.13
IUPAC Namemethyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C24H19N5O6/c1-34-23(30)14-3-7-16(8-4-14)25-21-22(26-17-9-5-15(6-10-17)24(31)35-2)28-20-13-18(29(32)33)11-12-19(20)27-21/h3-13H,1-2H3,(H,25,27)(H,26,28)
InChIKeyMVDAQMXGXOBEPE-UHFFFAOYSA-N
XLogP4.60
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-{[2-(4-Nitrophenyl)quinazolin-4-yl]amino}benzoic acid
CID 1187249
Methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
Methyl 4-{[2-(4-methylphenyl)quinazolin-4-yl]amino}benzoate
CID 1187533
Ethyl 4-[[3-(4-ethoxycarbonylanilino)quinoxalin-2-yl]amino]benzoate
CID 468694
4,4'-[(6-Methyl-5-nitropyrimidine-2,4-diyl)diimino]dibenzoic acid
CID 3116472
propyl 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)quinoxalin-2-yl]amino}benzoate
CID 15989853
(E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid
CID 52931882
1-[4-[[3-(3-Acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone
CID 118951748
Methyl 2-phenyl-3-(4-(phenylamino)piperidin-1-yl)quinoxaline-6-carboxylate
CID 67041984
ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate
CID 52931879
Ethyl 3-(4-(ethoxycarbonyl)anilino)-2-quinoxalinecarboxylate
CID 382850
Ethyl 4-[[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]amino]benzoate
CID 385743

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate (CID 23824962) is methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate?
The InChIKey is MVDAQMXGXOBEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O6/c1-34-23(30)14-3-7-16(8-4-14)25-21-22(26-17-9-5-15(6-10-17)24(31)35-2)28-20-13-18(29(32)33)11-12-19(20)27-21/h3-13H,1-2H3,(H,25,27)(H,26,28).
What are the key properties of methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate?
methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate has a molecular weight of 473.45 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-methoxycarbonylanilino)-6-nitroquinoxalin-2-yl]amino]benzoate is sourced from PubChem (CID 23824962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).