3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

C18H17N3O8 — CID 2592613

IUPAC3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1OC
InChIInChI=1S/C18H17N3O8/c1-25-15-4-10(5-16(26-2)17(15)27-3)18(22)20-19-8-11-6-13-14(29-9-28-13)7-12(11)21(23)24/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyNBQUIPCEZVBTEU-UHFFFAOYSA-N
MW403.35 g/mol
LogP2.11
Rot. Bonds7

About 3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 2592613) has the molecular formula C18H17N3O8 and a molecular weight of 403.35 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID2592613
Molecular FormulaC18H17N3O8
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1OC
InChIInChI=1S/C18H17N3O8/c1-25-15-4-10(5-16(26-2)17(15)27-3)18(22)20-19-8-11-6-13-14(29-9-28-13)7-12(11)21(23)24/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyNBQUIPCEZVBTEU-UHFFFAOYSA-N
XLogP2.11
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 3944141
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
CID 29147903
N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 124530056

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 2592613) is 3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is COc1cc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is NBQUIPCEZVBTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O8/c1-25-15-4-10(5-16(26-2)17(15)27-3)18(22)20-19-8-11-6-13-14(29-9-28-13)7-12(11)21(23)24/h4-8H,9H2,1-3H3,(H,20,22).
What are the key properties of 3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 403.35 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 2592613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).