(2,6-dinitrophenyl)methyl 4-aminobutanoate

C11H13N3O6 — CID 87193615

IUPAC(2,6-dinitrophenyl)methyl 4-aminobutanoate
SMILESNCCCC(=O)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c12-6-2-5-11(15)20-7-8-9(13(16)17)3-1-4-10(8)14(18)19/h1,3-4H,2,5-7,12H2
InChIKeyBQIGWYDQJHZPJL-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.29
Rot. Bonds7

About (2,6-dinitrophenyl)methyl 4-aminobutanoate

(2,6-dinitrophenyl)methyl 4-aminobutanoate (PubChem CID 87193615) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is (2,6-dinitrophenyl)methyl 4-aminobutanoate.

Molecular Properties

Compound Name(2,6-dinitrophenyl)methyl 4-aminobutanoate
PubChem CID87193615
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name(2,6-dinitrophenyl)methyl 4-aminobutanoate
SMILESNCCCC(=O)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c12-6-2-5-11(15)20-7-8-9(13(16)17)3-1-4-10(8)14(18)19/h1,3-4H,2,5-7,12H2
InChIKeyBQIGWYDQJHZPJL-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

(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
CID 88709491
(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
CID 90355387
(3,5-dinitrophenyl)methyl 4-aminobutanoate
CID 166671159
(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate
CID 58710937
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 18381182
methyl 3-(2-hydroxy-6-nitrophenyl)propanoate
CID 174288633
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate
CID 68519057
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091
bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate
CID 91531382

Frequently Asked Questions

What is the IUPAC name of (2,6-dinitrophenyl)methyl 4-aminobutanoate?
The IUPAC name of (2,6-dinitrophenyl)methyl 4-aminobutanoate (CID 87193615) is (2,6-dinitrophenyl)methyl 4-aminobutanoate.
What is the SMILES notation for (2,6-dinitrophenyl)methyl 4-aminobutanoate?
The canonical SMILES for (2,6-dinitrophenyl)methyl 4-aminobutanoate is NCCCC(=O)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of (2,6-dinitrophenyl)methyl 4-aminobutanoate?
The InChIKey is BQIGWYDQJHZPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c12-6-2-5-11(15)20-7-8-9(13(16)17)3-1-4-10(8)14(18)19/h1,3-4H,2,5-7,12H2.
What are the key properties of (2,6-dinitrophenyl)methyl 4-aminobutanoate?
(2,6-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 (2,6-dinitrophenyl)methyl 4-aminobutanoate is sourced from PubChem (CID 87193615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).