2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one

C16H11N5O5 — CID 135592665

IUPAC2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)nc2ccccc12
InChIInChI=1S/C16H11N5O5/c22-15-10-3-1-2-4-11(10)18-16(19-15)20-17-7-9-5-13-14(26-8-25-13)6-12(9)21(23)24/h1-7H,8H2,(H2,18,19,20,22)/b17-7+
InChIKeyIOLSBSYNWFYQBI-REZTVBANSA-N
MW353.29 g/mol
LogP2.01
Rot. Bonds4

About 2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one

2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one (PubChem CID 135592665) has the molecular formula C16H11N5O5 and a molecular weight of 353.29 g/mol. Its IUPAC name is 2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one
PubChem CID135592665
Molecular FormulaC16H11N5O5
Molecular Weight353.29 g/mol
Exact Mass353.08
IUPAC Name2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)nc2ccccc12
InChIInChI=1S/C16H11N5O5/c22-15-10-3-1-2-4-11(10)18-16(19-15)20-17-7-9-5-13-14(26-8-25-13)6-12(9)21(23)24/h1-7H,8H2,(H2,18,19,20,22)/b17-7+
InChIKeyIOLSBSYNWFYQBI-REZTVBANSA-N
XLogP2.01
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one (CID 135592665) is 2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one is O=c1[nH]c(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)nc2ccccc12.
What is the InChIKey of 2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one?
The InChIKey is IOLSBSYNWFYQBI-REZTVBANSA-N. The full InChI is InChI=1S/C16H11N5O5/c22-15-10-3-1-2-4-11(10)18-16(19-15)20-17-7-9-5-13-14(26-8-25-13)6-12(9)21(23)24/h1-7H,8H2,(H2,18,19,20,22)/b17-7+.
What are the key properties of 2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one?
2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one has a molecular weight of 353.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135592665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).