N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide

C10H14N2O4 — CID 142470044

IUPACN-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide
SMILESCCOC1([N+](=O)[O-])C=CC(NC(C)=O)=CC1
InChIInChI=1S/C10H14N2O4/c1-3-16-10(12(14)15)6-4-9(5-7-10)11-8(2)13/h4-6H,3,7H2,1-2H3,(H,11,13)
InChIKeyORKSNKJCMDROHG-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.98
Rot. Bonds4

About N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide

N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 142470044) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide
PubChem CID142470044
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC NameN-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide
SMILESCCOC1([N+](=O)[O-])C=CC(NC(C)=O)=CC1
InChIInChI=1S/C10H14N2O4/c1-3-16-10(12(14)15)6-4-9(5-7-10)11-8(2)13/h4-6H,3,7H2,1-2H3,(H,11,13)
InChIKeyORKSNKJCMDROHG-UHFFFAOYSA-N
XLogP0.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)acetamide
CID 155672748
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 175200665
N-(1,2-dihydropyridin-4-yl)acetamide
CID 121306850
N-(4-ethoxy-5-nitro-2-pyridinyl)acetamide
CID 23966737
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate
CID 118553115
2-amino-N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)propanamide
CID 170232396
N-(2-chloro-4-ethoxy-6-nitrophenyl)acetamide
CID 91674197
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
5-acetamido-4-ethoxy-2-nitrobenzoic acid
CID 56605207
[2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate
CID 143078232

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide (CID 142470044) is N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide is CCOC1([N+](=O)[O-])C=CC(NC(C)=O)=CC1.
What is the InChIKey of N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is ORKSNKJCMDROHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-16-10(12(14)15)6-4-9(5-7-10)11-8(2)13/h4-6H,3,7H2,1-2H3,(H,11,13).
What are the key properties of N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide?
N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 226.23 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 142470044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).