N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide

C17H15N3O5 — CID 4779513

IUPACN-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O5/c21-17(19-12-4-6-15-16(8-12)25-9-24-15)10-1-5-13(18-11-2-3-11)14(7-10)20(22)23/h1,4-8,11,18H,2-3,9H2,(H,19,21)
InChIKeyVXMCIQNUHLKITJ-UHFFFAOYSA-N
MW341.32 g/mol
LogP3.15
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide

N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 4779513) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID4779513
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O5/c21-17(19-12-4-6-15-16(8-12)25-9-24-15)10-1-5-13(18-11-2-3-11)14(7-10)20(22)23/h1,4-8,11,18H,2-3,9H2,(H,19,21)
InChIKeyVXMCIQNUHLKITJ-UHFFFAOYSA-N
XLogP3.15
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide (CID 4779513) is N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide is O=C(Nc1ccc2c(c1)OCO2)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is VXMCIQNUHLKITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c21-17(19-12-4-6-15-16(8-12)25-9-24-15)10-1-5-13(18-11-2-3-11)14(7-10)20(22)23/h1,4-8,11,18H,2-3,9H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 341.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 4779513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).