N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide

C18H21N3O4 — CID 166435198

IUPACN-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCC1(C)C2CC=C(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])C1C2
InChIInChI=1S/C18H21N3O4/c1-18(2)13-8-7-12(14(18)9-13)10-19-20-17(22)11-25-16-6-4-3-5-15(16)21(23)24/h3-7,10,13-14H,8-9,11H2,1-2H3,(H,20,22)/b19-10+
InChIKeyIAKKJQXRULSFJK-VXLYETTFSA-N
MW343.38 g/mol
LogP3.07
Rot. Bonds6

About N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide

N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide (PubChem CID 166435198) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
PubChem CID166435198
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCC1(C)C2CC=C(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])C1C2
InChIInChI=1S/C18H21N3O4/c1-18(2)13-8-7-12(14(18)9-13)10-19-20-17(22)11-25-16-6-4-3-5-15(16)21(23)24/h3-7,10,13-14H,8-9,11H2,1-2H3,(H,20,22)/b19-10+
InChIKeyIAKKJQXRULSFJK-VXLYETTFSA-N
XLogP3.07
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 29226307
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938
N-[(Z)-naphthalen-1-ylmethylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332460
2-(2-nitrophenoxy)-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 9467219
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332490
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
N-[(Z)-(2,6-difluorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 9467225
2-(2-ethoxyphenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6044087
2-(2-ethylphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 19182341
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7027645
2-(2-nitrophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5457712

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide (CID 166435198) is N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide is CC1(C)C2CC=C(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])C1C2.
What is the InChIKey of N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The InChIKey is IAKKJQXRULSFJK-VXLYETTFSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-18(2)13-8-7-12(14(18)9-13)10-19-20-17(22)11-25-16-6-4-3-5-15(16)21(23)24/h3-7,10,13-14H,8-9,11H2,1-2H3,(H,20,22)/b19-10+.
What are the key properties of N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide has a molecular weight of 343.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 166435198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).