3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide

C12H11ClN2O3 — CID 78994399

IUPAC3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN2O3/c1-3-5-14(4-2)12(16)9-6-10(13)8-11(7-9)15(17)18/h1,6-8H,4-5H2,2H3
InChIKeyMHQNEYZXXJLUAT-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.34
Rot. Bonds4

About 3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide

3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide (PubChem CID 78994399) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide
PubChem CID78994399
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN2O3/c1-3-5-14(4-2)12(16)9-6-10(13)8-11(7-9)15(17)18/h1,6-8H,4-5H2,2H3
InChIKeyMHQNEYZXXJLUAT-UHFFFAOYSA-N
XLogP2.34
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.34
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'}

Analyze 3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79487406
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 78995910
3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide
CID 81435072
N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
CID 81482902
3-ethenyl-N,N-diethyl-5-nitrobenzamide
CID 171662742
3-amino-N-ethyl-5-nitro-N-propylbenzamide
CID 143923071
5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide
CID 78970727
3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide
CID 78997169
3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide
CID 115532732
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
N-ethyl-2-oxo-N-prop-2-ynyl-1H-pyridine-4-carboxamide
CID 103764491

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide?
The IUPAC name of 3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide (CID 78994399) is 3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide is C#CCN(CC)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide?
The InChIKey is MHQNEYZXXJLUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-3-5-14(4-2)12(16)9-6-10(13)8-11(7-9)15(17)18/h1,6-8H,4-5H2,2H3.
What are the key properties of 3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide?
3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide has a molecular weight of 266.68 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 78994399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).