N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide

C14H16N4O5 — CID 54202406

IUPACN-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide
SMILESCCCCC(=O)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C14H16N4O5/c1-2-3-4-11(19)15-7-8-5-9(18(22)23)6-10-12(8)17-14(21)13(20)16-10/h5-6H,2-4,7H2,1H3,(H,15,19)(H,16,20)(H,17,21)
InChIKeyPQEFODIJOVQWSA-UHFFFAOYSA-N
MW320.31 g/mol
LogP0.93
Rot. Bonds6

About N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide

N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide (PubChem CID 54202406) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide.

Molecular Properties

Compound NameN-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide
PubChem CID54202406
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC NameN-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide
SMILESCCCCC(=O)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C14H16N4O5/c1-2-3-4-11(19)15-7-8-5-9(18(22)23)6-10-12(8)17-14(21)13(20)16-10/h5-6H,2-4,7H2,1H3,(H,15,19)(H,16,20)(H,17,21)
InChIKeyPQEFODIJOVQWSA-UHFFFAOYSA-N
XLogP0.93
TPSA137.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide?
The IUPAC name of N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide (CID 54202406) is N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide.
What is the SMILES notation for N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide?
The canonical SMILES for N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide is CCCCC(=O)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide?
The InChIKey is PQEFODIJOVQWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5/c1-2-3-4-11(19)15-7-8-5-9(18(22)23)6-10-12(8)17-14(21)13(20)16-10/h5-6H,2-4,7H2,1H3,(H,15,19)(H,16,20)(H,17,21).
What are the key properties of N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide?
N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide has a molecular weight of 320.31 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide is sourced from PubChem (CID 54202406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).