2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid

C17H12N6O5 — CID 76577936

IUPAC2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid
SMILESN#Cc1nc2c(nc1C(N)=O)-c1ccccc1C2=NOCC(=O)NCC(=O)O
InChIInChI=1S/C17H12N6O5/c18-5-10-15(17(19)27)22-13-8-3-1-2-4-9(8)14(16(13)21-10)23-28-7-11(24)20-6-12(25)26/h1-4H,6-7H2,(H2,19,27)(H,20,24)(H,25,26)
InChIKeyFVPLMNDHYOSHEY-UHFFFAOYSA-N
MW380.32 g/mol
LogP-0.60
Rot. Bonds6

About 2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid

2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid (PubChem CID 76577936) has the molecular formula C17H12N6O5 and a molecular weight of 380.32 g/mol. Its IUPAC name is 2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid
PubChem CID76577936
Molecular FormulaC17H12N6O5
Molecular Weight380.32 g/mol
Exact Mass380.09
IUPAC Name2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid
SMILESN#Cc1nc2c(nc1C(N)=O)-c1ccccc1C2=NOCC(=O)NCC(=O)O
InChIInChI=1S/C17H12N6O5/c18-5-10-15(17(19)27)22-13-8-3-1-2-4-9(8)14(16(13)21-10)23-28-7-11(24)20-6-12(25)26/h1-4H,6-7H2,(H2,19,27)(H,20,24)(H,25,26)
InChIKeyFVPLMNDHYOSHEY-UHFFFAOYSA-N
XLogP-0.60
TPSA180.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid (CID 76577936) is 2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid is N#Cc1nc2c(nc1C(N)=O)-c1ccccc1C2=NOCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid?
The InChIKey is FVPLMNDHYOSHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O5/c18-5-10-15(17(19)27)22-13-8-3-1-2-4-9(8)14(16(13)21-10)23-28-7-11(24)20-6-12(25)26/h1-4H,6-7H2,(H2,19,27)(H,20,24)(H,25,26).
What are the key properties of 2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid?
2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid has a molecular weight of 380.32 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid is sourced from PubChem (CID 76577936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).