6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid

C15H15BrN4O5 — CID 174384547

IUPAC6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid
SMILESNN(Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)CCC=CC(=O)O
InChIInChI=1S/C15H15BrN4O5/c16-9-5-8(13-10(6-9)18-14(24)15(25)19-13)7-20(17)11(21)3-1-2-4-12(22)23/h2,4-6H,1,3,7,17H2,(H,18,24)(H,19,25)(H,22,23)
InChIKeyDYDQDXRGCVZPMK-UHFFFAOYSA-N
MW411.21 g/mol
LogP0.60
Rot. Bonds6

About 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid

6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid (PubChem CID 174384547) has the molecular formula C15H15BrN4O5 and a molecular weight of 411.21 g/mol. Its IUPAC name is 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid
PubChem CID174384547
Molecular FormulaC15H15BrN4O5
Molecular Weight411.21 g/mol
Exact Mass410.02
IUPAC Name6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid
SMILESNN(Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)CCC=CC(=O)O
InChIInChI=1S/C15H15BrN4O5/c16-9-5-8(13-10(6-9)18-14(24)15(25)19-13)7-20(17)11(21)3-1-2-4-12(22)23/h2,4-6H,1,3,7,17H2,(H,18,24)(H,19,25)(H,22,23)
InChIKeyDYDQDXRGCVZPMK-UHFFFAOYSA-N
XLogP0.60
TPSA149.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid?
The IUPAC name of 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid (CID 174384547) is 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid.
What is the SMILES notation for 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid?
The canonical SMILES for 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid is NN(Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)CCC=CC(=O)O.
What is the InChIKey of 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid?
The InChIKey is DYDQDXRGCVZPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O5/c16-9-5-8(13-10(6-9)18-14(24)15(25)19-13)7-20(17)11(21)3-1-2-4-12(22)23/h2,4-6H,1,3,7,17H2,(H,18,24)(H,19,25)(H,22,23).
What are the key properties of 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid?
6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid has a molecular weight of 411.21 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohex-2-enoic acid is sourced from PubChem (CID 174384547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).