N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide

C13H17N3O3 — CID 114617541

IUPACN-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
SMILESC=C(C)CNc1ccc(C(=O)NCC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-4-14-13(17)10-5-6-11(15-8-9(2)3)12(7-10)16(18)19/h5-7,15H,2,4,8H2,1,3H3,(H,14,17)
InChIKeyIJKUPJXQKZBAIP-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.33
Rot. Bonds6

About N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide

N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide (PubChem CID 114617541) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
PubChem CID114617541
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
SMILESC=C(C)CNc1ccc(C(=O)NCC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-4-14-13(17)10-5-6-11(15-8-9(2)3)12(7-10)16(18)19/h5-7,15H,2,4,8H2,1,3H3,(H,14,17)
InChIKeyIJKUPJXQKZBAIP-UHFFFAOYSA-N
XLogP2.33
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.33
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide?
The IUPAC name of N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide (CID 114617541) is N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide.
What is the SMILES notation for N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide?
The canonical SMILES for N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide is C=C(C)CNc1ccc(C(=O)NCC)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide?
The InChIKey is IJKUPJXQKZBAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-4-14-13(17)10-5-6-11(15-8-9(2)3)12(7-10)16(18)19/h5-7,15H,2,4,8H2,1,3H3,(H,14,17).
What are the key properties of N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide?
N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide has a molecular weight of 263.30 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide is sourced from PubChem (CID 114617541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).