7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione

C14H11N3O5 — CID 141461953

IUPAC7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione
SMILESCC1(C)OC(=O)c2c1nc(-c1ccc([N+](=O)[O-])cc1)[nH]c2=O
InChIInChI=1S/C14H11N3O5/c1-14(2)10-9(13(19)22-14)12(18)16-11(15-10)7-3-5-8(6-4-7)17(20)21/h3-6H,1-2H3,(H,15,16,18)
InChIKeyCEHOOCXNHCHGHQ-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.75
Rot. Bonds2

About 7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione

7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione (PubChem CID 141461953) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is 7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione
PubChem CID141461953
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione
SMILESCC1(C)OC(=O)c2c1nc(-c1ccc([N+](=O)[O-])cc1)[nH]c2=O
InChIInChI=1S/C14H11N3O5/c1-14(2)10-9(13(19)22-14)12(18)16-11(15-10)7-3-5-8(6-4-7)17(20)21/h3-6H,1-2H3,(H,15,16,18)
InChIKeyCEHOOCXNHCHGHQ-UHFFFAOYSA-N
XLogP1.75
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione?
The IUPAC name of 7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione (CID 141461953) is 7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione.
What is the SMILES notation for 7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione?
The canonical SMILES for 7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione is CC1(C)OC(=O)c2c1nc(-c1ccc([N+](=O)[O-])cc1)[nH]c2=O.
What is the InChIKey of 7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione?
The InChIKey is CEHOOCXNHCHGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5/c1-14(2)10-9(13(19)22-14)12(18)16-11(15-10)7-3-5-8(6-4-7)17(20)21/h3-6H,1-2H3,(H,15,16,18).
What are the key properties of 7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione?
7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione has a molecular weight of 301.26 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione is sourced from PubChem (CID 141461953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).