N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide

C17H21N3O3 — CID 535330

IUPACN-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide
SMILESCC(C)=CCCC(C)=CC=NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O3/c1-13(2)7-6-8-14(3)11-12-18-19-17(21)15-9-4-5-10-16(15)20(22)23/h4-5,7,9-12H,6,8H2,1-3H3,(H,19,21)
InChIKeyDCVHIRLMZUUDEG-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.00
Rot. Bonds7

About N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide

N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide (PubChem CID 535330) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide
PubChem CID535330
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide
SMILESCC(C)=CCCC(C)=CC=NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O3/c1-13(2)7-6-8-14(3)11-12-18-19-17(21)15-9-4-5-10-16(15)20(22)23/h4-5,7,9-12H,6,8H2,1-3H3,(H,19,21)
InChIKeyDCVHIRLMZUUDEG-UHFFFAOYSA-N
XLogP4.00
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3,7-dimethylocta-2,6-dienylideneamino)-2-hydroxybenzamide
CID 2827312
N-(3,7-dimethylocta-2,6-dienylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 3956222
3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
CID 54105007
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline
CID 6383941
N-[(2-ethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 676026
2-nitro-N-(pyridin-2-ylmethylideneamino)benzamide
CID 4263662
2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5394670
2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 54788854
N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-2-nitrobenzamide
CID 136670478
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene
CID 88603846

Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide?
The IUPAC name of N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide (CID 535330) is N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide.
What is the SMILES notation for N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide?
The canonical SMILES for N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide is CC(C)=CCCC(C)=CC=NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide?
The InChIKey is DCVHIRLMZUUDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-13(2)7-6-8-14(3)11-12-18-19-17(21)15-9-4-5-10-16(15)20(22)23/h4-5,7,9-12H,6,8H2,1-3H3,(H,19,21).
What are the key properties of N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide?
N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide has a molecular weight of 315.37 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide is sourced from PubChem (CID 535330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).