(3-bromo-5-nitrophenyl) 2-aminobutanoate

C10H11BrN2O4 — CID 174295224

IUPAC(3-bromo-5-nitrophenyl) 2-aminobutanoate
SMILESCCC(N)C(=O)Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O4/c1-2-9(12)10(14)17-8-4-6(11)3-7(5-8)13(15)16/h3-5,9H,2,12H2,1H3
InChIKeyQEDZRQNQRNQJJD-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.00
Rot. Bonds4

About (3-bromo-5-nitrophenyl) 2-aminobutanoate

(3-bromo-5-nitrophenyl) 2-aminobutanoate (PubChem CID 174295224) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is (3-bromo-5-nitrophenyl) 2-aminobutanoate.

Molecular Properties

Compound Name(3-bromo-5-nitrophenyl) 2-aminobutanoate
PubChem CID174295224
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name(3-bromo-5-nitrophenyl) 2-aminobutanoate
SMILESCCC(N)C(=O)Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O4/c1-2-9(12)10(14)17-8-4-6(11)3-7(5-8)13(15)16/h3-5,9H,2,12H2,1H3
InChIKeyQEDZRQNQRNQJJD-UHFFFAOYSA-N
XLogP2.00
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.00
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 103589397
3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
CID 103589432
(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 103588428
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990
ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate
CID 103588952
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
CID 106807206
(1R)-1-[5-(3-bromo-5-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 103588918
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-nitrophenyl) 2-aminobutanoate?
The IUPAC name of (3-bromo-5-nitrophenyl) 2-aminobutanoate (CID 174295224) is (3-bromo-5-nitrophenyl) 2-aminobutanoate.
What is the SMILES notation for (3-bromo-5-nitrophenyl) 2-aminobutanoate?
The canonical SMILES for (3-bromo-5-nitrophenyl) 2-aminobutanoate is CCC(N)C(=O)Oc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-bromo-5-nitrophenyl) 2-aminobutanoate?
The InChIKey is QEDZRQNQRNQJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-2-9(12)10(14)17-8-4-6(11)3-7(5-8)13(15)16/h3-5,9H,2,12H2,1H3.
What are the key properties of (3-bromo-5-nitrophenyl) 2-aminobutanoate?
(3-bromo-5-nitrophenyl) 2-aminobutanoate has a molecular weight of 303.11 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-nitrophenyl) 2-aminobutanoate is sourced from PubChem (CID 174295224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).