[(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid

C13H17N4O7P — CID 10451888

IUPAC[(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid
SMILESCCN(Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)[C@@H](C)P(=O)(O)O
InChIInChI=1S/C13H17N4O7P/c1-3-16(7(2)25(22,23)24)6-8-4-9(17(20)21)5-10-11(8)15-13(19)12(18)14-10/h4-5,7H,3,6H2,1-2H3,(H,14,18)(H,15,19)(H2,22,23,24)/t7-/m1/s1
InChIKeyWOAGSQCIFSCNIH-SSDOTTSWSA-N
MW372.27 g/mol
LogP0.47
Rot. Bonds6

About [(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid

[(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid (PubChem CID 10451888) has the molecular formula C13H17N4O7P and a molecular weight of 372.27 g/mol. Its IUPAC name is [(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid
PubChem CID10451888
Molecular FormulaC13H17N4O7P
Molecular Weight372.27 g/mol
Exact Mass372.08
IUPAC Name[(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid
SMILESCCN(Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)[C@@H](C)P(=O)(O)O
InChIInChI=1S/C13H17N4O7P/c1-3-16(7(2)25(22,23)24)6-8-4-9(17(20)21)5-10-11(8)15-13(19)12(18)14-10/h4-5,7H,3,6H2,1-2H3,(H,14,18)(H,15,19)(H2,22,23,24)/t7-/m1/s1
InChIKeyWOAGSQCIFSCNIH-SSDOTTSWSA-N
XLogP0.47
TPSA169.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid?
The IUPAC name of [(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid (CID 10451888) is [(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid is CCN(Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)[C@@H](C)P(=O)(O)O.
What is the InChIKey of [(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid?
The InChIKey is WOAGSQCIFSCNIH-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H17N4O7P/c1-3-16(7(2)25(22,23)24)6-8-4-9(17(20)21)5-10-11(8)15-13(19)12(18)14-10/h4-5,7H,3,6H2,1-2H3,(H,14,18)(H,15,19)(H2,22,23,24)/t7-/m1/s1.
What are the key properties of [(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid?
[(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid has a molecular weight of 372.27 g/mol, XLogP of 0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[ethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]ethyl]phosphonic acid is sourced from PubChem (CID 10451888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).