N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide

C17H21N3O3 — CID 6875560

IUPACN-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide
SMILESCC(C)=CCC/C(C)=C/C=N/NC(=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)/b14-11+,18-12+
InChIKeyDCVHIRLMZUUDEG-JOEZZVDMSA-N
MW315.37 g/mol
LogP4.00
Rot. Bonds7

About N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide

N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide (PubChem CID 6875560) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide
PubChem CID6875560
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide
SMILESCC(C)=CCC/C(C)=C/C=N/NC(=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)/b14-11+,18-12+
InChIKeyDCVHIRLMZUUDEG-JOEZZVDMSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide?
The IUPAC name of N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide (CID 6875560) is N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide.
What is the SMILES notation for N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide?
The canonical SMILES for N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide is CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide?
The InChIKey is DCVHIRLMZUUDEG-JOEZZVDMSA-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)/b14-11+,18-12+.
What are the key properties of N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide?
N-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-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-[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-2-nitrobenzamide is sourced from PubChem (CID 6875560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).