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

C12H14N2O3 — CID 84558938

IUPACN-ethyl-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O3/c1-3-8-13(4-2)12(15)10-6-5-7-11(9-10)14(16)17/h3,5-7,9H,1,4,8H2,2H3
InChIKeyKGDZBKRHROXQHS-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.24
Rot. Bonds5

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

N-ethyl-3-nitro-N-prop-2-enylbenzamide (PubChem CID 84558938) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-ethyl-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-ethyl-3-nitro-N-prop-2-enylbenzamide
PubChem CID84558938
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC NameN-ethyl-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O3/c1-3-8-13(4-2)12(15)10-6-5-7-11(9-10)14(16)17/h3,5-7,9H,1,4,8H2,2H3
InChIKeyKGDZBKRHROXQHS-UHFFFAOYSA-N
XLogP2.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid
CID 57188026
N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide
CID 78983279
N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
CID 84558856
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
3-nitro-N-prop-2-enylbenzamide
CID 2832220
N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide
CID 78984706
N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
CID 57236294
N-ethyl-2-oxo-N-prop-2-enyl-1H-pyridine-4-carboxamide
CID 103764844
3-ethenyl-N,N-diethyl-5-nitrobenzamide
CID 171662742
N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide
CID 142891853

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-ethyl-3-nitro-N-prop-2-enylbenzamide (CID 84558938) is N-ethyl-3-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-ethyl-3-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-ethyl-3-nitro-N-prop-2-enylbenzamide is C=CCN(CC)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-nitro-N-prop-2-enylbenzamide?
The InChIKey is KGDZBKRHROXQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-8-13(4-2)12(15)10-6-5-7-11(9-10)14(16)17/h3,5-7,9H,1,4,8H2,2H3.
What are the key properties of N-ethyl-3-nitro-N-prop-2-enylbenzamide?
N-ethyl-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 234.25 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 84558938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).