3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one

C16H10ClN3O5 — CID 17410942

IUPAC3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H10ClN3O5/c17-12-3-9(4-14-15(12)25-8-24-14)6-19-7-18-13-2-1-10(20(22)23)5-11(13)16(19)21/h1-5,7H,6,8H2
InChIKeyLSPCRLYTMWCYIQ-UHFFFAOYSA-N
MW359.73 g/mol
LogP2.74
Rot. Bonds3

About 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one

3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one (PubChem CID 17410942) has the molecular formula C16H10ClN3O5 and a molecular weight of 359.73 g/mol. Its IUPAC name is 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one
PubChem CID17410942
Molecular FormulaC16H10ClN3O5
Molecular Weight359.73 g/mol
Exact Mass359.03
IUPAC Name3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H10ClN3O5/c17-12-3-9(4-14-15(12)25-8-24-14)6-19-7-18-13-2-1-10(20(22)23)5-11(13)16(19)21/h1-5,7H,6,8H2
InChIKeyLSPCRLYTMWCYIQ-UHFFFAOYSA-N
XLogP2.74
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one (CID 17410942) is 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one?
The InChIKey is LSPCRLYTMWCYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O5/c17-12-3-9(4-14-15(12)25-8-24-14)6-19-7-18-13-2-1-10(20(22)23)5-11(13)16(19)21/h1-5,7H,6,8H2.
What are the key properties of 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one?
3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one has a molecular weight of 359.73 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 17410942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).