2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid

C13H15BrN2O5 — CID 66435837

IUPAC2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc([N+](=O)[O-])cc2Br)CCO1
InChIInChI=1S/C13H15BrN2O5/c14-12-5-10(16(19)20)2-1-9(12)7-15-3-4-21-11(8-15)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18)
InChIKeyVHJIHVCKCBJBPX-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.03
Rot. Bonds5

About 2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid

2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid (PubChem CID 66435837) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
PubChem CID66435837
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc([N+](=O)[O-])cc2Br)CCO1
InChIInChI=1S/C13H15BrN2O5/c14-12-5-10(16(19)20)2-1-9(12)7-15-3-4-21-11(8-15)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18)
InChIKeyVHJIHVCKCBJBPX-UHFFFAOYSA-N
XLogP2.03
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.03
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

2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435040
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol
CID 81207931
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
2-[4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-2-yl]acetic acid
CID 66433098
2-[4-[(3-bromothiophen-2-yl)methyl]morpholin-2-yl]acetic acid
CID 66435818
2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 66435372
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
2-[4-[(2,5-dimethylphenyl)methyl]morpholin-2-yl]acetic acid
CID 66433908
2-[4-[(2-chloro-4-methylphenyl)methyl]morpholin-2-yl]acetic acid
CID 106865290
methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate
CID 79764169
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid (CID 66435837) is 2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid is O=C(O)CC1CN(Cc2ccc([N+](=O)[O-])cc2Br)CCO1.
What is the InChIKey of 2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid?
The InChIKey is VHJIHVCKCBJBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c14-12-5-10(16(19)20)2-1-9(12)7-15-3-4-21-11(8-15)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18).
What are the key properties of 2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid?
2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid has a molecular weight of 359.18 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 66435837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).