ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate

C11H12N2O5 — CID 6786703

IUPACethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1[N+](=O)[O-])=NO
InChIInChI=1S/C11H12N2O5/c1-2-18-11(14)9(12-15)7-8-5-3-4-6-10(8)13(16)17/h3-6,15H,2,7H2,1H3
InChIKeyWDHQUAMJCNXGLN-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.53
Rot. Bonds5

About ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate

ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate (PubChem CID 6786703) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
PubChem CID6786703
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Nameethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1[N+](=O)[O-])=NO
InChIInChI=1S/C11H12N2O5/c1-2-18-11(14)9(12-15)7-8-5-3-4-6-10(8)13(16)17/h3-6,15H,2,7H2,1H3
InChIKeyWDHQUAMJCNXGLN-UHFFFAOYSA-N
XLogP1.53
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.53
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

(2Z)-2-hydroxyimino-3-(2-nitrophenyl)propanoic acid
CID 6400570
propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate
CID 73432712
methyl 2-(2-nitrophenyl)acetate
CID 520464
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
acetic acid;(NE)-N-[2-(2-nitrophenyl)-1-phenylethylidene]hydroxylamine
CID 19784525
ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate
CID 70036297
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
ethyl 2-hydroxyimino-3-(4-methylphenyl)propanoate
CID 142461557
ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate
CID 6152088
ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate
CID 142403417
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate (CID 6786703) is ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate is CCOC(=O)C(Cc1ccccc1[N+](=O)[O-])=NO.
What is the InChIKey of ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate?
The InChIKey is WDHQUAMJCNXGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-2-18-11(14)9(12-15)7-8-5-3-4-6-10(8)13(16)17/h3-6,15H,2,7H2,1H3.
What are the key properties of ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate?
ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate has a molecular weight of 252.23 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 6786703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).