1,4-dimethyl-7-nitro-3H-quinoxalin-2-one

C10H11N3O3 — CID 10987812

IUPAC1,4-dimethyl-7-nitro-3H-quinoxalin-2-one
SMILESCN1CC(=O)N(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H11N3O3/c1-11-6-10(14)12(2)9-5-7(13(15)16)3-4-8(9)11/h3-5H,6H2,1-2H3
InChIKeyPHIPSRPLCAKQDQ-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.01
Rot. Bonds1

About 1,4-dimethyl-7-nitro-3H-quinoxalin-2-one

1,4-dimethyl-7-nitro-3H-quinoxalin-2-one (PubChem CID 10987812) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1,4-dimethyl-7-nitro-3H-quinoxalin-2-one.

Molecular Properties

Compound Name1,4-dimethyl-7-nitro-3H-quinoxalin-2-one
PubChem CID10987812
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name1,4-dimethyl-7-nitro-3H-quinoxalin-2-one
SMILESCN1CC(=O)N(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H11N3O3/c1-11-6-10(14)12(2)9-5-7(13(15)16)3-4-8(9)11/h3-5H,6H2,1-2H3
InChIKeyPHIPSRPLCAKQDQ-UHFFFAOYSA-N
XLogP1.01
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 1,4-dimethyl-7-nitro-3H-quinoxalin-2-one?
The IUPAC name of 1,4-dimethyl-7-nitro-3H-quinoxalin-2-one (CID 10987812) is 1,4-dimethyl-7-nitro-3H-quinoxalin-2-one.
What is the SMILES notation for 1,4-dimethyl-7-nitro-3H-quinoxalin-2-one?
The canonical SMILES for 1,4-dimethyl-7-nitro-3H-quinoxalin-2-one is CN1CC(=O)N(C)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1,4-dimethyl-7-nitro-3H-quinoxalin-2-one?
The InChIKey is PHIPSRPLCAKQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-11-6-10(14)12(2)9-5-7(13(15)16)3-4-8(9)11/h3-5H,6H2,1-2H3.
What are the key properties of 1,4-dimethyl-7-nitro-3H-quinoxalin-2-one?
1,4-dimethyl-7-nitro-3H-quinoxalin-2-one has a molecular weight of 221.22 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-nitro-3H-quinoxalin-2-one is sourced from PubChem (CID 10987812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).