7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione

C12H14N4O4 — CID 18706560

IUPAC7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCC(C)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H14N4O4/c1-6(2)13-5-7-3-8(16(19)20)4-9-10(7)15-12(18)11(17)14-9/h3-4,6,13H,5H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyXQFRCNUYGYWDFG-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.62
Rot. Bonds4

About 7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione

7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 18706560) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID18706560
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCC(C)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H14N4O4/c1-6(2)13-5-7-3-8(16(19)20)4-9-10(7)15-12(18)11(17)14-9/h3-4,6,13H,5H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyXQFRCNUYGYWDFG-UHFFFAOYSA-N
XLogP0.62
TPSA120.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.62
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 7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 18706560) is 7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione is CC(C)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is XQFRCNUYGYWDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-6(2)13-5-7-3-8(16(19)20)4-9-10(7)15-12(18)11(17)14-9/h3-4,6,13H,5H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of 7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 278.27 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 18706560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).