N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide

C21H18N6O10 — CID 4151242

IUPACN,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
SMILESO=C(CCCC(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H18N6O10/c28-20(24-22-8-12-4-16-18(36-10-34-16)6-14(12)26(30)31)2-1-3-21(29)25-23-9-13-5-17-19(37-11-35-17)7-15(13)27(32)33/h4-9H,1-3,10-11H2,(H,24,28)(H,25,29)
InChIKeyLASUBZAFUKQHIT-UHFFFAOYSA-N
MW514.41 g/mol
LogP1.73
Rot. Bonds10

About N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide

N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide (PubChem CID 4151242) has the molecular formula C21H18N6O10 and a molecular weight of 514.41 g/mol. Its IUPAC name is N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
PubChem CID4151242
Molecular FormulaC21H18N6O10
Molecular Weight514.41 g/mol
Exact Mass514.11
IUPAC NameN,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
SMILESO=C(CCCC(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H18N6O10/c28-20(24-22-8-12-4-16-18(36-10-34-16)6-14(12)26(30)31)2-1-3-21(29)25-23-9-13-5-17-19(37-11-35-17)7-15(13)27(32)33/h4-9H,1-3,10-11H2,(H,24,28)(H,25,29)
InChIKeyLASUBZAFUKQHIT-UHFFFAOYSA-N
XLogP1.73
TPSA206.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6871748
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
CID 759290
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 19165657
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 2179743
2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 3944141
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
CID 6219763
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
(2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide
CID 5401726
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide?
The IUPAC name of N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide (CID 4151242) is N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide.
What is the SMILES notation for N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide?
The canonical SMILES for N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide is O=C(CCCC(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide?
The InChIKey is LASUBZAFUKQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O10/c28-20(24-22-8-12-4-16-18(36-10-34-16)6-14(12)26(30)31)2-1-3-21(29)25-23-9-13-5-17-19(37-11-35-17)7-15(13)27(32)33/h4-9H,1-3,10-11H2,(H,24,28)(H,25,29).
What are the key properties of N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide?
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide has a molecular weight of 514.41 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide is sourced from PubChem (CID 4151242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).