methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate

C15H14N2O5 — CID 73432749

IUPACmethyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
SMILESCOC(=O)C(CCc1ccc2ccccc2c1[N+](=O)[O-])=NO
InChIInChI=1S/C15H14N2O5/c1-22-15(18)13(16-19)9-8-11-7-6-10-4-2-3-5-12(10)14(11)17(20)21/h2-7,19H,8-9H2,1H3
InChIKeyGCWWTUXGFPCSNO-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.68
Rot. Bonds5

About methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate

methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate (PubChem CID 73432749) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
PubChem CID73432749
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Namemethyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
SMILESCOC(=O)C(CCc1ccc2ccccc2c1[N+](=O)[O-])=NO
InChIInChI=1S/C15H14N2O5/c1-22-15(18)13(16-19)9-8-11-7-6-10-4-2-3-5-12(10)14(11)17(20)21/h2-7,19H,8-9H2,1H3
InChIKeyGCWWTUXGFPCSNO-UHFFFAOYSA-N
XLogP2.68
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.68
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

benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
CID 73432758
2-(1-nitronaphthalen-2-yl)ethanol
CID 121008268
1-nitro-2-propylnaphthalene
CID 19077753
2-(2-bromoethyl)-1-nitronaphthalene
CID 18370855
ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
CID 18370132
propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate
CID 73432712
4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid
CID 57292960
benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
CID 18370333
1-(1-nitronaphthalen-2-yl)ethanone
CID 167328369
methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate
CID 102398812
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-nitronaphthalen-2-yl)propanoic acid
CID 170880797
methyl 4-(4-chlorophenyl)-2-hydroxyiminobutanoate
CID 73432751

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate?
The IUPAC name of methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate (CID 73432749) is methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate.
What is the SMILES notation for methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate?
The canonical SMILES for methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate is COC(=O)C(CCc1ccc2ccccc2c1[N+](=O)[O-])=NO.
What is the InChIKey of methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate?
The InChIKey is GCWWTUXGFPCSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-22-15(18)13(16-19)9-8-11-7-6-10-4-2-3-5-12(10)14(11)17(20)21/h2-7,19H,8-9H2,1H3.
What are the key properties of methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate?
methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate has a molecular weight of 302.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate is sourced from PubChem (CID 73432749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).