methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate

C11H13BrN2O4 — CID 60781907

IUPACmethyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O4/c1-7(11(15)18-2)13-6-8-3-4-9(12)10(5-8)14(16)17/h3-5,7,13H,6H2,1-2H3
InChIKeyCIOVFLOXLYBIBB-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.01
Rot. Bonds5

About methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate

methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate (PubChem CID 60781907) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
PubChem CID60781907
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Namemethyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O4/c1-7(11(15)18-2)13-6-8-3-4-9(12)10(5-8)14(16)17/h3-5,7,13H,6H2,1-2H3
InChIKeyCIOVFLOXLYBIBB-UHFFFAOYSA-N
XLogP2.01
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.01
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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Related Compounds

N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide
CID 100649732
methyl 2-bromo-3-(4-bromo-3-nitrophenyl)propanoate
CID 83197950
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine
CID 62117990
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate (CID 60781907) is methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate is COC(=O)C(C)NCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate?
The InChIKey is CIOVFLOXLYBIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-7(11(15)18-2)13-6-8-3-4-9(12)10(5-8)14(16)17/h3-5,7,13H,6H2,1-2H3.
What are the key properties of methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate?
methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate has a molecular weight of 317.14 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate is sourced from PubChem (CID 60781907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).