(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate

C17H14Cl2N2O5 — CID 55309534

IUPAC(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O5/c1-10(17(23)26-9-12-5-6-13(18)8-15(12)19)20-16(22)11-3-2-4-14(7-11)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)
InChIKeyDBBLWCJIKCHSNF-UHFFFAOYSA-N
MW397.21 g/mol
LogP3.76
Rot. Bonds6

About (2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate

(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 55309534) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID55309534
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Name(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O5/c1-10(17(23)26-9-12-5-6-13(18)8-15(12)19)20-16(22)11-3-2-4-14(7-11)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)
InChIKeyDBBLWCJIKCHSNF-UHFFFAOYSA-N
XLogP3.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55927106
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309521
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309342
(2,4-dichlorophenyl)methyl (2R)-2-(carbamoylamino)propanoate
CID 2375336
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
4-chloro-N-[(2S,3S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 24539912
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806
N-[1-[2-(3-chlorophenyl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78792128
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9417663
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309508

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of (2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate (CID 55309534) is (2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is DBBLWCJIKCHSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-10(17(23)26-9-12-5-6-13(18)8-15(12)19)20-16(22)11-3-2-4-14(7-11)21(24)25/h2-8,10H,9H2,1H3,(H,20,22).
What are the key properties of (2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate?
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 397.21 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 55309534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).