2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile

C29H16ClN9O7 — CID 87662703

IUPAC2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile
SMILESN#Cc1nc2c([nH]c1=O)-c1ccc(Cl)cc1C2=O.N#Cc1nc2c(nc1C(N)=O)-c1ccccc1/C2=N\OCC(=O)NCC(=O)O
InChIInChI=1S/C17H12N6O5.C12H4ClN3O2/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;13-5-1-2-6-7(3-5)11(17)10-9(6)16-12(18)8(4-14)15-10/h1-4H,6-7H2,(H2,19,27)(H,20,24)(H,25,26);1-3H,(H,16,18)/b23-14+;
InChIKeyUPHGCBIUGQEAJY-MHVDTSALSA-N
MW637.96 g/mol
LogP0.90
Rot. Bonds6

About 2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile

2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile (PubChem CID 87662703) has the molecular formula C29H16ClN9O7 and a molecular weight of 637.96 g/mol. Its IUPAC name is 2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile
PubChem CID87662703
Molecular FormulaC29H16ClN9O7
Molecular Weight637.96 g/mol
Exact Mass637.09
IUPAC Name2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile
SMILESN#Cc1nc2c([nH]c1=O)-c1ccc(Cl)cc1C2=O.N#Cc1nc2c(nc1C(N)=O)-c1ccccc1/C2=N\OCC(=O)NCC(=O)O
InChIInChI=1S/C17H12N6O5.C12H4ClN3O2/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;13-5-1-2-6-7(3-5)11(17)10-9(6)16-12(18)8(4-14)15-10/h1-4H,6-7H2,(H2,19,27)(H,20,24)(H,25,26);1-3H,(H,16,18)/b23-14+;
InChIKeyUPHGCBIUGQEAJY-MHVDTSALSA-N
XLogP0.90
TPSA267.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.96
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile with MolForge

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Related Compounds

CID 57831031
CID 57831031
CID 76577936
CID 76577936
CID 158900328
CID 158900328
CID 159809540
CID 159809540
CID 159982210
CID 159982210
CID 160288531
CID 160288531
CID 161155935
CID 161155935

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile?
The IUPAC name of 2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile (CID 87662703) is 2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile.
What is the SMILES notation for 2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile?
The canonical SMILES for 2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile is N#Cc1nc2c([nH]c1=O)-c1ccc(Cl)cc1C2=O.N#Cc1nc2c(nc1C(N)=O)-c1ccccc1/C2=N\OCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile?
The InChIKey is UPHGCBIUGQEAJY-MHVDTSALSA-N. The full InChI is InChI=1S/C17H12N6O5.C12H4ClN3O2/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;13-5-1-2-6-7(3-5)11(17)10-9(6)16-12(18)8(4-14)15-10/h1-4H,6-7H2,(H2,19,27)(H,20,24)(H,25,26);1-3H,(H,16,18)/b23-14+;.
What are the key properties of 2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile?
2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile has a molecular weight of 637.96 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetyl]amino]acetic acid;7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile is sourced from PubChem (CID 87662703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).