2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

C16H13N3O6 — CID 6042961

IUPAC2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCOc1ccccc1C(=O)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H13N3O6/c1-23-13-5-3-2-4-11(13)16(20)18-17-8-10-6-14-15(25-9-24-14)7-12(10)19(21)22/h2-8H,9H2,1H3,(H,18,20)/b17-8-
InChIKeyDBIREUHGUJQXHO-IUXPMGMMSA-N
MW343.30 g/mol
LogP2.10
Rot. Bonds5

About 2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 6042961) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID6042961
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCOc1ccccc1C(=O)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H13N3O6/c1-23-13-5-3-2-4-11(13)16(20)18-17-8-10-6-14-15(25-9-24-14)7-12(10)19(21)22/h2-8H,9H2,1H3,(H,18,20)/b17-8-
InChIKeyDBIREUHGUJQXHO-IUXPMGMMSA-N
XLogP2.10
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide
CID 4507616
N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135589445
1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
CID 29147903
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 5370784
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
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135628735

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 6042961) is 2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is COc1ccccc1C(=O)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is DBIREUHGUJQXHO-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H13N3O6/c1-23-13-5-3-2-4-11(13)16(20)18-17-8-10-6-14-15(25-9-24-14)7-12(10)19(21)22/h2-8H,9H2,1H3,(H,18,20)/b17-8-.
What are the key properties of 2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 343.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 6042961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).