3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate

C16H13N3O6 — CID 30338582

IUPAC3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCCCn1cnc2ccccc2c1=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H13N3O6/c20-15-11-4-1-2-5-12(11)17-10-18(15)8-3-9-24-16(21)13-6-7-14(25-13)19(22)23/h1-2,4-7,10H,3,8-9H2
InChIKeyAUOMXKBPRVJWKS-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.14
Rot. Bonds6

About 3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate

3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate (PubChem CID 30338582) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is 3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate
PubChem CID30338582
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCCCn1cnc2ccccc2c1=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H13N3O6/c20-15-11-4-1-2-5-12(11)17-10-18(15)8-3-9-24-16(21)13-6-7-14(25-13)19(22)23/h1-2,4-7,10H,3,8-9H2
InChIKeyAUOMXKBPRVJWKS-UHFFFAOYSA-N
XLogP2.14
TPSA117.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate
CID 30339524
3-(4-oxoquinazolin-3-yl)propyl 4-chlorobenzoate
CID 30338391
3-(4-oxoquinazolin-3-yl)propyl naphthalene-2-carboxylate
CID 30338758
3-[3-(3-nitrophenoxy)propyl]quinazolin-4-one
CID 2995196
3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate
CID 30338475
3-(4-aminobutyl)quinazolin-4-one
CID 28823941
octyl 5-nitrofuran-2-carboxylate
CID 5106395
3-(5-aminopentyl)quinazolin-4-one
CID 54965918
3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one
CID 2922684
2-(4-oxoquinazolin-3-yl)ethyl 2-fluorobenzoate
CID 30337827
N-(4-nitrophenyl)-6-(4-oxoquinazolin-3-yl)hexanamide
CID 4904289
3-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]quinazolin-4-one
CID 110185060

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate?
The IUPAC name of 3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate (CID 30338582) is 3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for 3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for 3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate is O=C(OCCCn1cnc2ccccc2c1=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate?
The InChIKey is AUOMXKBPRVJWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c20-15-11-4-1-2-5-12(11)17-10-18(15)8-3-9-24-16(21)13-6-7-14(25-13)19(22)23/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate?
3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate has a molecular weight of 343.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 30338582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).