2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione

C20H16N4O5 — CID 4843689

IUPAC2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C20H16N4O5/c25-18-16-8-7-13(24(28)29)11-17(16)21-12-22(18)9-3-4-10-23-19(26)14-5-1-2-6-15(14)20(23)27/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyWCURXCUIKRYQPS-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.38
Rot. Bonds6

About 2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione

2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione (PubChem CID 4843689) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
PubChem CID4843689
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C20H16N4O5/c25-18-16-8-7-13(24(28)29)11-17(16)21-12-22(18)9-3-4-10-23-19(26)14-5-1-2-6-15(14)20(23)27/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyWCURXCUIKRYQPS-UHFFFAOYSA-N
XLogP2.38
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
3-[3-(3-nitrophenoxy)propyl]quinazolin-4-one
CID 2995196
3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one
CID 3646772
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55379185
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one
CID 78789148
N-(3,3-diphenylpropyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2540751
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
CID 60617693
3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one
CID 84602128
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
CID 5204585

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione (CID 4843689) is 2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of 2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione?
The InChIKey is WCURXCUIKRYQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c25-18-16-8-7-13(24(28)29)11-17(16)21-12-22(18)9-3-4-10-23-19(26)14-5-1-2-6-15(14)20(23)27/h1-2,5-8,11-12H,3-4,9-10H2.
What are the key properties of 2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione?
2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione has a molecular weight of 392.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 4843689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).