7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one

C13H13N7O3 — CID 78812827

IUPAC7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one
SMILESCCCn1nnnc1Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C13H13N7O3/c1-2-5-19-12(15-16-17-19)7-18-8-14-11-6-9(20(22)23)3-4-10(11)13(18)21/h3-4,6,8H,2,5,7H2,1H3
InChIKeyMJXXLQAXWQEARS-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.75
Rot. Bonds5

About 7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one

7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one (PubChem CID 78812827) has the molecular formula C13H13N7O3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one
PubChem CID78812827
Molecular FormulaC13H13N7O3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one
SMILESCCCn1nnnc1Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C13H13N7O3/c1-2-5-19-12(15-16-17-19)7-18-8-14-11-6-9(20(22)23)3-4-10(11)13(18)21/h3-4,6,8H,2,5,7H2,1H3
InChIKeyMJXXLQAXWQEARS-UHFFFAOYSA-N
XLogP0.75
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one?
The IUPAC name of 7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one (CID 78812827) is 7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one?
The canonical SMILES for 7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one is CCCn1nnnc1Cn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of 7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one?
The InChIKey is MJXXLQAXWQEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O3/c1-2-5-19-12(15-16-17-19)7-18-8-14-11-6-9(20(22)23)3-4-10(11)13(18)21/h3-4,6,8H,2,5,7H2,1H3.
What are the key properties of 7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one?
7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one has a molecular weight of 315.29 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 78812827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).