N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide

C13H14N2O3 — CID 78971101

IUPACN-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-4-9-14(5-2)13(16)11-8-6-7-10(3)12(11)15(17)18/h1,6-8H,5,9H2,2-3H3
InChIKeyRDULDAHDWVWNCT-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.00
Rot. Bonds4

About N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide

N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide (PubChem CID 78971101) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound NameN-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide
PubChem CID78971101
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-4-9-14(5-2)13(16)11-8-6-7-10(3)12(11)15(17)18/h1,6-8H,5,9H2,2-3H3
InChIKeyRDULDAHDWVWNCT-UHFFFAOYSA-N
XLogP2.00
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306
N-ethyl-2-hydroxy-3-methyl-N-prop-2-ynylbenzamide
CID 78971076
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62818222
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596
2,3-dimethyl-N-propyl-N-prop-2-ynylbenzamide
CID 78971123
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
2-fluoro-3-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 80717799
N,N-diethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548208
N-ethyl-3-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135848570
N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide?
The IUPAC name of N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide (CID 78971101) is N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide.
What is the SMILES notation for N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide?
The canonical SMILES for N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide is C#CCN(CC)C(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide?
The InChIKey is RDULDAHDWVWNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-4-9-14(5-2)13(16)11-8-6-7-10(3)12(11)15(17)18/h1,6-8H,5,9H2,2-3H3.
What are the key properties of N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide?
N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide has a molecular weight of 246.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 78971101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).