(2-chloro-4-nitrophenyl) 3-benzamidopropanoate

C16H13ClN2O5 — CID 16551848

IUPAC(2-chloro-4-nitrophenyl) 3-benzamidopropanoate
SMILESO=C(CCNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN2O5/c17-13-10-12(19(22)23)6-7-14(13)24-15(20)8-9-18-16(21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,21)
InChIKeyOWADLCXZYSPRNX-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.97
Rot. Bonds6

About (2-chloro-4-nitrophenyl) 3-benzamidopropanoate

(2-chloro-4-nitrophenyl) 3-benzamidopropanoate (PubChem CID 16551848) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 3-benzamidopropanoate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 3-benzamidopropanoate
PubChem CID16551848
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name(2-chloro-4-nitrophenyl) 3-benzamidopropanoate
SMILESO=C(CCNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN2O5/c17-13-10-12(19(22)23)6-7-14(13)24-15(20)8-9-18-16(21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,21)
InChIKeyOWADLCXZYSPRNX-UHFFFAOYSA-N
XLogP2.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.97
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate
CID 8881767
(2-chloro-4-nitrophenyl) 2-(2-fluorophenoxy)acetate
CID 8881772
(2-chloro-4-nitrophenyl) 2,2-diphenylacetate
CID 10618995
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 32712005
(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 7698716
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
N-(2-benzamidoethyl)-2-hydroxy-5-nitrobenzamide
CID 72707126
(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 8763778
(2-chloro-4-nitrophenyl) acetate
CID 14345185
(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 8936956
benzamido 2-chloro-4-nitrobenzoate
CID 59855635
N-[3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-oxopropyl]benzamide
CID 42908904

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 3-benzamidopropanoate?
The IUPAC name of (2-chloro-4-nitrophenyl) 3-benzamidopropanoate (CID 16551848) is (2-chloro-4-nitrophenyl) 3-benzamidopropanoate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 3-benzamidopropanoate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 3-benzamidopropanoate is O=C(CCNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenyl) 3-benzamidopropanoate?
The InChIKey is OWADLCXZYSPRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-13-10-12(19(22)23)6-7-14(13)24-15(20)8-9-18-16(21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,21).
What are the key properties of (2-chloro-4-nitrophenyl) 3-benzamidopropanoate?
(2-chloro-4-nitrophenyl) 3-benzamidopropanoate has a molecular weight of 348.74 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 3-benzamidopropanoate is sourced from PubChem (CID 16551848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).