(4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide

C13H19BrN2O4 — CID 16682569

IUPAC(4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide
SMILESBr.CC(C)CC(N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4.BrH/c1-9(2)7-12(14)13(16)19-8-10-3-5-11(6-4-10)15(17)18;/h3-6,9,12H,7-8,14H2,1-2H3;1H
InChIKeyALLIQQQXFHHVIO-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.59
Rot. Bonds6

About (4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide

(4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide (PubChem CID 16682569) has the molecular formula C13H19BrN2O4 and a molecular weight of 347.21 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide
PubChem CID16682569
Molecular FormulaC13H19BrN2O4
Molecular Weight347.21 g/mol
Exact Mass346.05
IUPAC Name(4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide
SMILESBr.CC(C)CC(N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4.BrH/c1-9(2)7-12(14)13(16)19-8-10-3-5-11(6-4-10)15(17)18;/h3-6,9,12H,7-8,14H2,1-2H3;1H
InChIKeyALLIQQQXFHHVIO-UHFFFAOYSA-N
XLogP2.59
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide?
The IUPAC name of (4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide (CID 16682569) is (4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide.
What is the SMILES notation for (4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide?
The canonical SMILES for (4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide is Br.CC(C)CC(N)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide?
The InChIKey is ALLIQQQXFHHVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.BrH/c1-9(2)7-12(14)13(16)19-8-10-3-5-11(6-4-10)15(17)18;/h3-6,9,12H,7-8,14H2,1-2H3;1H.
What are the key properties of (4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide?
(4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide has a molecular weight of 347.21 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-amino-4-methylpentanoate;hydrobromide is sourced from PubChem (CID 16682569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).