(3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate

C14H14FNO5 — CID 174937189

IUPAC(3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate
SMILESC=C(C(=O)OC(=O)c1cccc(F)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H14FNO5/c1-8(14(2,3)4)12(17)21-13(18)9-6-5-7-10(15)11(9)16(19)20/h5-7H,1H2,2-4H3
InChIKeyYQYUJUGBGFWJGC-UHFFFAOYSA-N
MW295.27 g/mol
LogP3.02
Rot. Bonds3

About (3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate

(3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate (PubChem CID 174937189) has the molecular formula C14H14FNO5 and a molecular weight of 295.27 g/mol. Its IUPAC name is (3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate
PubChem CID174937189
Molecular FormulaC14H14FNO5
Molecular Weight295.27 g/mol
Exact Mass295.09
IUPAC Name(3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate
SMILESC=C(C(=O)OC(=O)c1cccc(F)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H14FNO5/c1-8(14(2,3)4)12(17)21-13(18)9-6-5-7-10(15)11(9)16(19)20/h5-7H,1H2,2-4H3
InChIKeyYQYUJUGBGFWJGC-UHFFFAOYSA-N
XLogP3.02
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate
CID 174628028
butyl 3-fluoro-2-nitrobenzoate
CID 121300251
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate
CID 174719560
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
[4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate
CID 177393658
2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate
CID 174993048
3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid
CID 175608542
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate?
The IUPAC name of (3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate (CID 174937189) is (3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate.
What is the SMILES notation for (3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate?
The canonical SMILES for (3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate is C=C(C(=O)OC(=O)c1cccc(F)c1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate?
The InChIKey is YQYUJUGBGFWJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO5/c1-8(14(2,3)4)12(17)21-13(18)9-6-5-7-10(15)11(9)16(19)20/h5-7H,1H2,2-4H3.
What are the key properties of (3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate?
(3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate has a molecular weight of 295.27 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate is sourced from PubChem (CID 174937189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).