[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid

C17H14ClN4O3P — CID 54197148

IUPAC[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid
SMILESCc1cccc(Cl)c1Nc1nc2c(P(=O)(O)O)cccc2n2cncc12
InChIInChI=1S/C17H14ClN4O3P/c1-10-4-2-5-11(18)15(10)20-17-13-8-19-9-22(13)12-6-3-7-14(16(12)21-17)26(23,24)25/h2-9H,1H3,(H,20,21)(H2,23,24,25)
InChIKeyPMQAUBKPLFMVOE-UHFFFAOYSA-N
MW388.75 g/mol
LogP3.39
Rot. Bonds3

About [4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid

[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid (PubChem CID 54197148) has the molecular formula C17H14ClN4O3P and a molecular weight of 388.75 g/mol. Its IUPAC name is [4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid.

Molecular Properties

Compound Name[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid
PubChem CID54197148
Molecular FormulaC17H14ClN4O3P
Molecular Weight388.75 g/mol
Exact Mass388.05
IUPAC Name[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid
SMILESCc1cccc(Cl)c1Nc1nc2c(P(=O)(O)O)cccc2n2cncc12
InChIInChI=1S/C17H14ClN4O3P/c1-10-4-2-5-11(18)15(10)20-17-13-8-19-9-22(13)12-6-3-7-14(16(12)21-17)26(23,24)25/h2-9H,1H3,(H,20,21)(H2,23,24,25)
InChIKeyPMQAUBKPLFMVOE-UHFFFAOYSA-N
XLogP3.39
TPSA99.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.75
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid?
The IUPAC name of [4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid (CID 54197148) is [4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid.
What is the SMILES notation for [4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid?
The canonical SMILES for [4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid is Cc1cccc(Cl)c1Nc1nc2c(P(=O)(O)O)cccc2n2cncc12.
What is the InChIKey of [4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid?
The InChIKey is PMQAUBKPLFMVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN4O3P/c1-10-4-2-5-11(18)15(10)20-17-13-8-19-9-22(13)12-6-3-7-14(16(12)21-17)26(23,24)25/h2-9H,1H3,(H,20,21)(H2,23,24,25).
What are the key properties of [4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid?
[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid has a molecular weight of 388.75 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid is sourced from PubChem (CID 54197148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).