2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid

C15H11N3O6 — CID 140806589

IUPAC2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
SMILES[C-]#[N+]c1ccc2c(O)c(C(=O)NCC(=O)O)c(=O)n3c2c1OCC3
InChIInChI=1S/C15H11N3O6/c1-16-8-3-2-7-11-13(8)24-5-4-18(11)15(23)10(12(7)21)14(22)17-6-9(19)20/h2-3,21H,4-6H2,(H,17,22)(H,19,20)
InChIKeyYUCUDMHZZDLRGM-UHFFFAOYSA-N
MW329.27 g/mol
LogP0.46
Rot. Bonds3

About 2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid

2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid (PubChem CID 140806589) has the molecular formula C15H11N3O6 and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
PubChem CID140806589
Molecular FormulaC15H11N3O6
Molecular Weight329.27 g/mol
Exact Mass329.06
IUPAC Name2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
SMILES[C-]#[N+]c1ccc2c(O)c(C(=O)NCC(=O)O)c(=O)n3c2c1OCC3
InChIInChI=1S/C15H11N3O6/c1-16-8-3-2-7-11-13(8)24-5-4-18(11)15(23)10(12(7)21)14(22)17-6-9(19)20/h2-3,21H,4-6H2,(H,17,22)(H,19,20)
InChIKeyYUCUDMHZZDLRGM-UHFFFAOYSA-N
XLogP0.46
TPSA122.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid with MolForge

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Related Compounds

2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
CID 121246856
2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
CID 140806580
2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246869
2-[[6-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246779
2-[(7-cyano-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]acetic acid
CID 121246781
2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 140806597
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 140806581
9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54682384
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246794
N-(2-aminoethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54682373

Frequently Asked Questions

What is the IUPAC name of 2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid (CID 140806589) is 2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid is [C-]#[N+]c1ccc2c(O)c(C(=O)NCC(=O)O)c(=O)n3c2c1OCC3.
What is the InChIKey of 2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?
The InChIKey is YUCUDMHZZDLRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6/c1-16-8-3-2-7-11-13(8)24-5-4-18(11)15(23)10(12(7)21)14(22)17-6-9(19)20/h2-3,21H,4-6H2,(H,17,22)(H,19,20).
What are the key properties of 2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?
2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid has a molecular weight of 329.27 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid is sourced from PubChem (CID 140806589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).