propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate

C13H14ClNO5 — CID 18370599

IUPACpropan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
SMILESCC(C)OC(=O)C(=O)CCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClNO5/c1-8(2)20-13(17)12(16)6-4-9-3-5-10(14)7-11(9)15(18)19/h3,5,7-8H,4,6H2,1-2H3
InChIKeyUDBRZFPVFQYNEW-UHFFFAOYSA-N
MW299.71 g/mol
LogP2.70
Rot. Bonds6

About propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate

propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate (PubChem CID 18370599) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
PubChem CID18370599
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Namepropan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
SMILESCC(C)OC(=O)C(=O)CCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClNO5/c1-8(2)20-13(17)12(16)6-4-9-3-5-10(14)7-11(9)15(18)19/h3,5,7-8H,4,6H2,1-2H3
InChIKeyUDBRZFPVFQYNEW-UHFFFAOYSA-N
XLogP2.70
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
CID 91702744
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
1-(4-chloro-2-nitrophenyl)pentan-3-ol
CID 62100784
N-[2-(4-chloro-2-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62549710
[2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate
CID 174465898
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate
CID 62102439
2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
CID 62102432

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate?
The IUPAC name of propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate (CID 18370599) is propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate?
The canonical SMILES for propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate is CC(C)OC(=O)C(=O)CCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate?
The InChIKey is UDBRZFPVFQYNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-8(2)20-13(17)12(16)6-4-9-3-5-10(14)7-11(9)15(18)19/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate?
propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate has a molecular weight of 299.71 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate is sourced from PubChem (CID 18370599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).