N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine

C21H15N5O5 — CID 24796666

IUPACN-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine
SMILESCOc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1
InChIInChI=1S/C21H15N5O5/c1-31-16-9-7-14(8-10-16)22-21-19(13-5-3-2-4-6-13)24-20-17(23-21)11-15(25(27)28)12-18(20)26(29)30/h2-12H,1H3,(H,22,23)
InChIKeyMRWNSJWIGJXVCR-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.87
Rot. Bonds6

About N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine

N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine (PubChem CID 24796666) has the molecular formula C21H15N5O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine
PubChem CID24796666
Molecular FormulaC21H15N5O5
Molecular Weight417.38 g/mol
Exact Mass417.11
IUPAC NameN-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine
SMILESCOc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1
InChIInChI=1S/C21H15N5O5/c1-31-16-9-7-14(8-10-16)22-21-19(13-5-3-2-4-6-13)24-20-17(23-21)11-15(25(27)28)12-18(20)26(29)30/h2-12H,1H3,(H,22,23)
InChIKeyMRWNSJWIGJXVCR-UHFFFAOYSA-N
XLogP4.87
TPSA133.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine?
The IUPAC name of N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine (CID 24796666) is N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine?
The canonical SMILES for N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine is COc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine?
The InChIKey is MRWNSJWIGJXVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O5/c1-31-16-9-7-14(8-10-16)22-21-19(13-5-3-2-4-6-13)24-20-17(23-21)11-15(25(27)28)12-18(20)26(29)30/h2-12H,1H3,(H,22,23).
What are the key properties of N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine?
N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine has a molecular weight of 417.38 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine is sourced from PubChem (CID 24796666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).