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

C14H14BrNO5 — CID 174628028

IUPAC(3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate
SMILESC=C(C(=O)OC(=O)c1cccc(Br)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H14BrNO5/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
InChIKeyYQAKIVVVQBGADZ-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.64
Rot. Bonds3

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

(3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate (PubChem CID 174628028) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is (3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate
PubChem CID174628028
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name(3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate
SMILESC=C(C(=O)OC(=O)c1cccc(Br)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H14BrNO5/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
InChIKeyYQAKIVVVQBGADZ-UHFFFAOYSA-N
XLogP3.64
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 53.64
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'}

Analyze (3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate
CID 174937189
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate
CID 174666000
fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate
CID 174719560
2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate
CID 174993048
(3-bromo-2-nitrophenyl)methyl acetate
CID 59548685
3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid
CID 175608542
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
(2,3-dibromobenzoyl) 2,3-dibromobenzoate
CID 101290895

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate?
The IUPAC name of (3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate (CID 174628028) is (3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate.
What is the SMILES notation for (3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate?
The canonical SMILES for (3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate is C=C(C(=O)OC(=O)c1cccc(Br)c1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate?
The InChIKey is YQAKIVVVQBGADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO5/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-bromo-2-nitrobenzoate?
(3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate has a molecular weight of 356.17 g/mol, XLogP of 3.64, 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-bromo-2-nitrobenzoate is sourced from PubChem (CID 174628028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).