methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate

C13H15ClN2O5 — CID 103873122

IUPACmethyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H15ClN2O5/c1-3-15(7-6-12(17)21-2)13(18)9-4-5-11(16(19)20)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHPRHZNJXYAAJKN-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.27
Rot. Bonds6

About methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate

methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate (PubChem CID 103873122) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
PubChem CID103873122
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Namemethyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H15ClN2O5/c1-3-15(7-6-12(17)21-2)13(18)9-4-5-11(16(19)20)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHPRHZNJXYAAJKN-UHFFFAOYSA-N
XLogP2.27
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate
CID 54898933
methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate
CID 61008446
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
CID 61409834
methyl 3-[ethyl-(4-propan-2-ylbenzoyl)amino]propanoate
CID 61008740
3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid
CID 119191364
N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
CID 82778505
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide
CID 97329069
methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate
CID 80973104

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate?
The IUPAC name of methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate (CID 103873122) is methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate?
The InChIKey is HPRHZNJXYAAJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-3-15(7-6-12(17)21-2)13(18)9-4-5-11(16(19)20)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate?
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate has a molecular weight of 314.73 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate is sourced from PubChem (CID 103873122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).