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

C21H18N2O5 — CID 73432758

IUPACbenzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
SMILESO=C(OCc1ccccc1)C(CCc1ccc2ccccc2c1[N+](=O)[O-])=NO
InChIInChI=1S/C21H18N2O5/c24-21(28-14-15-6-2-1-3-7-15)19(22-25)13-12-17-11-10-16-8-4-5-9-18(16)20(17)23(26)27/h1-11,25H,12-14H2
InChIKeyFXPZBOKHJQCTJY-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.25
Rot. Bonds7

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

benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate (PubChem CID 73432758) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate.

Molecular Properties

Compound Namebenzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
PubChem CID73432758
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namebenzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
SMILESO=C(OCc1ccccc1)C(CCc1ccc2ccccc2c1[N+](=O)[O-])=NO
InChIInChI=1S/C21H18N2O5/c24-21(28-14-15-6-2-1-3-7-15)19(22-25)13-12-17-11-10-16-8-4-5-9-18(16)20(17)23(26)27/h1-11,25H,12-14H2
InChIKeyFXPZBOKHJQCTJY-UHFFFAOYSA-N
XLogP4.25
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.25
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

methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
CID 73432749
benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
CID 18370333
dibenzyl (2E)-2-hydroxyiminopentanedioate
CID 46183552
2-(1-nitronaphthalen-2-yl)ethanol
CID 121008268
ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
CID 18370132
4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid
CID 57292960
2-(2-bromoethyl)-1-nitronaphthalene
CID 18370855
1-nitro-2-propylnaphthalene
CID 19077753
benzyl 7-chloro-2-hydroxyiminoheptanoate
CID 73432719
benzyl 4-(4-bromo-2-nitrophenyl)-2-oxobutanoate
CID 18370756
1-O-benzyl 2-O-nitro oxalate
CID 174376297
propan-2-yl 2-hydroxyimino-4-(2-nitrophenyl)butanoate
CID 73432712

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate?
The IUPAC name of benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate (CID 73432758) is benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate.
What is the SMILES notation for benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate?
The canonical SMILES for benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate is O=C(OCc1ccccc1)C(CCc1ccc2ccccc2c1[N+](=O)[O-])=NO.
What is the InChIKey of benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate?
The InChIKey is FXPZBOKHJQCTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-21(28-14-15-6-2-1-3-7-15)19(22-25)13-12-17-11-10-16-8-4-5-9-18(16)20(17)23(26)27/h1-11,25H,12-14H2.
What are the key properties of benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate?
benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate has a molecular weight of 378.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate is sourced from PubChem (CID 73432758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).