propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate

C13H16N2O5 — CID 73432712

IUPACpropan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate
SMILESCC(C)OC(=O)C(CCc1ccccc1[N+](=O)[O-])=NO
InChIInChI=1S/C13H16N2O5/c1-9(2)20-13(16)11(14-17)8-7-10-5-3-4-6-12(10)15(18)19/h3-6,9,17H,7-8H2,1-2H3
InChIKeyVPBURHOYMLAFDK-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.31
Rot. Bonds6

About propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate

propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate (PubChem CID 73432712) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate
PubChem CID73432712
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namepropan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate
SMILESCC(C)OC(=O)C(CCc1ccccc1[N+](=O)[O-])=NO
InChIInChI=1S/C13H16N2O5/c1-9(2)20-13(16)11(14-17)8-7-10-5-3-4-6-12(10)15(18)19/h3-6,9,17H,7-8H2,1-2H3
InChIKeyVPBURHOYMLAFDK-UHFFFAOYSA-N
XLogP2.31
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
CID 6786703
(2Z)-2-hydroxyimino-3-(2-nitrophenyl)propanoic acid
CID 6400570
propan-2-yl 2-hydroxyimino-6-(4-nitrophenoxy)hexanoate
CID 73432785
methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
CID 73432749
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47413238
propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
CID 18370599
methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate
CID 66114664
methyl 2-(2-nitrophenyl)acetate
CID 520464
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
acetic acid;(NE)-N-[2-(2-nitrophenyl)-1-phenylethylidene]hydroxylamine
CID 19784525

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate?
The IUPAC name of propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate (CID 73432712) is propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate.
What is the SMILES notation for propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate?
The canonical SMILES for propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate is CC(C)OC(=O)C(CCc1ccccc1[N+](=O)[O-])=NO.
What is the InChIKey of propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate?
The InChIKey is VPBURHOYMLAFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9(2)20-13(16)11(14-17)8-7-10-5-3-4-6-12(10)15(18)19/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate?
propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate has a molecular weight of 280.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate is sourced from PubChem (CID 73432712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).