(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate

C10H8ClNO5 — CID 71324193

IUPAC(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
SMILESO=C(Cl)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8ClNO5/c11-9(13)5-10(14)17-6-7-1-3-8(4-2-7)12(15)16/h1-4H,5-6H2
InChIKeyDJYGRKHBBBKTOQ-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.79
Rot. Bonds5

About (4-nitrophenyl)methyl 3-chloro-3-oxopropanoate

(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate (PubChem CID 71324193) has the molecular formula C10H8ClNO5 and a molecular weight of 257.63 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-chloro-3-oxopropanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
PubChem CID71324193
Molecular FormulaC10H8ClNO5
Molecular Weight257.63 g/mol
Exact Mass257.01
IUPAC Name(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
SMILESO=C(Cl)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8ClNO5/c11-9(13)5-10(14)17-6-7-1-3-8(4-2-7)12(15)16/h1-4H,5-6H2
InChIKeyDJYGRKHBBBKTOQ-UHFFFAOYSA-N
XLogP1.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
CID 21253141
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
CID 21253089
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate
CID 21253099
4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate
CID 161044982
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
CID 70634202
(4-nitrophenyl)methyl 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8820578

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-chloro-3-oxopropanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-chloro-3-oxopropanoate (CID 71324193) is (4-nitrophenyl)methyl 3-chloro-3-oxopropanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-chloro-3-oxopropanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-chloro-3-oxopropanoate is O=C(Cl)CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-chloro-3-oxopropanoate?
The InChIKey is DJYGRKHBBBKTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5/c11-9(13)5-10(14)17-6-7-1-3-8(4-2-7)12(15)16/h1-4H,5-6H2.
What are the key properties of (4-nitrophenyl)methyl 3-chloro-3-oxopropanoate?
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate has a molecular weight of 257.63 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-chloro-3-oxopropanoate is sourced from PubChem (CID 71324193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).