(3,5-dinitrophenyl)methyl 4-aminobutanoate

C11H13N3O6 — CID 166671159

IUPAC(3,5-dinitrophenyl)methyl 4-aminobutanoate
SMILESNCCCC(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6/c12-3-1-2-11(15)20-7-8-4-9(13(16)17)6-10(5-8)14(18)19/h4-6H,1-3,7,12H2
InChIKeyQLLBABPAOUUQLD-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.29
Rot. Bonds7

About (3,5-dinitrophenyl)methyl 4-aminobutanoate

(3,5-dinitrophenyl)methyl 4-aminobutanoate (PubChem CID 166671159) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is (3,5-dinitrophenyl)methyl 4-aminobutanoate.

Molecular Properties

Compound Name(3,5-dinitrophenyl)methyl 4-aminobutanoate
PubChem CID166671159
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name(3,5-dinitrophenyl)methyl 4-aminobutanoate
SMILESNCCCC(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6/c12-3-1-2-11(15)20-7-8-4-9(13(16)17)6-10(5-8)14(18)19/h4-6H,1-3,7,12H2
InChIKeyQLLBABPAOUUQLD-UHFFFAOYSA-N
XLogP1.29
TPSA138.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate
CID 118902359
(2,6-dinitrophenyl)methyl 4-aminobutanoate
CID 87193615
O-[(3,5-dinitrophenyl)methyl]hydroxylamine
CID 5191653
[2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate
CID 170685917
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
CID 91718095
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate
CID 91707913
(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate
CID 78844077
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)methyl 4-aminobutanoate?
The IUPAC name of (3,5-dinitrophenyl)methyl 4-aminobutanoate (CID 166671159) is (3,5-dinitrophenyl)methyl 4-aminobutanoate.
What is the SMILES notation for (3,5-dinitrophenyl)methyl 4-aminobutanoate?
The canonical SMILES for (3,5-dinitrophenyl)methyl 4-aminobutanoate is NCCCC(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (3,5-dinitrophenyl)methyl 4-aminobutanoate?
The InChIKey is QLLBABPAOUUQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c12-3-1-2-11(15)20-7-8-4-9(13(16)17)6-10(5-8)14(18)19/h4-6H,1-3,7,12H2.
What are the key properties of (3,5-dinitrophenyl)methyl 4-aminobutanoate?
(3,5-dinitrophenyl)methyl 4-aminobutanoate has a molecular weight of 283.24 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)methyl 4-aminobutanoate is sourced from PubChem (CID 166671159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).