N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide

C18H17N3O5 — CID 4626627

IUPACN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C18H17N3O5/c1-11(2)12-3-5-13(6-4-12)18(22)20-19-9-14-7-16-17(26-10-25-16)8-15(14)21(23)24/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyKPMZDNRDCSSPQD-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.21
Rot. Bonds5

About N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide

N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide (PubChem CID 4626627) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
PubChem CID4626627
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC NameN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C18H17N3O5/c1-11(2)12-3-5-13(6-4-12)18(22)20-19-9-14-7-16-17(26-10-25-16)8-15(14)21(23)24/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyKPMZDNRDCSSPQD-UHFFFAOYSA-N
XLogP3.21
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5404816
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022966
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654136

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide (CID 4626627) is N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide?
The InChIKey is KPMZDNRDCSSPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11(2)12-3-5-13(6-4-12)18(22)20-19-9-14-7-16-17(26-10-25-16)8-15(14)21(23)24/h3-9,11H,10H2,1-2H3,(H,20,22).
What are the key properties of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide?
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide has a molecular weight of 355.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide is sourced from PubChem (CID 4626627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).