ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate

C17H21N5O6 — CID 2973480

IUPACethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1
InChIInChI=1S/C17H21N5O6/c1-4-28-16(24)15(23)21-7-5-20(6-8-21)13-9-11-12(10-14(13)22(26)27)19(3)17(25)18(11)2/h9-10H,4-8H2,1-3H3
InChIKeyYWKCUEMXKYKEKP-UHFFFAOYSA-N
MW391.38 g/mol
LogP-0.00
Rot. Bonds3

About ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate (PubChem CID 2973480) has the molecular formula C17H21N5O6 and a molecular weight of 391.38 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate
PubChem CID2973480
Molecular FormulaC17H21N5O6
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Nameethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1
InChIInChI=1S/C17H21N5O6/c1-4-28-16(24)15(23)21-7-5-20(6-8-21)13-9-11-12(10-14(13)22(26)27)19(3)17(25)18(11)2/h9-10H,4-8H2,1-3H3
InChIKeyYWKCUEMXKYKEKP-UHFFFAOYSA-N
XLogP-0.00
TPSA119.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate (CID 2973480) is ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1.
What is the InChIKey of ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate?
The InChIKey is YWKCUEMXKYKEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6/c1-4-28-16(24)15(23)21-7-5-20(6-8-21)13-9-11-12(10-14(13)22(26)27)19(3)17(25)18(11)2/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate?
ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate has a molecular weight of 391.38 g/mol, XLogP of -0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 2973480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).