N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide

C13H16N2O4 — CID 84558856

IUPACN-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC)C(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H16N2O4/c1-4-8-14(5-2)13(16)10-6-7-11(15(17)18)12(9-10)19-3/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyMEFZFMOCHOINMN-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.25
Rot. Bonds6

About N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide

N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide (PubChem CID 84558856) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
PubChem CID84558856
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC)C(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H16N2O4/c1-4-8-14(5-2)13(16)10-6-7-11(15(17)18)12(9-10)19-3/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyMEFZFMOCHOINMN-UHFFFAOYSA-N
XLogP2.25
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
N-ethyl-4-methoxy-N-prop-2-enylbenzamide
CID 84558976
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate
CID 9118651
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide
CID 107491672
N-ethyl-3-methoxy-4-nitro-N-pyrrolidin-3-ylbenzamide
CID 104783801
3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide
CID 103740637
3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 113452700
3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide
CID 153387403

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide (CID 84558856) is N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide is C=CCN(CC)C(=O)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide?
The InChIKey is MEFZFMOCHOINMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-4-8-14(5-2)13(16)10-6-7-11(15(17)18)12(9-10)19-3/h4,6-7,9H,1,5,8H2,2-3H3.
What are the key properties of N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide?
N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide has a molecular weight of 264.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 84558856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).