2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid

C14H17BrN2O4 — CID 62689074

IUPAC2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C14H17BrN2O4/c15-13-7-12(17(20)21)4-3-11(13)9-16-5-1-2-10(8-16)6-14(18)19/h3-4,7,10H,1-2,5-6,8-9H2,(H,18,19)
InChIKeyXDGPFYJGIRXXMQ-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.04
Rot. Bonds5

About 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid

2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid (PubChem CID 62689074) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
PubChem CID62689074
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C14H17BrN2O4/c15-13-7-12(17(20)21)4-3-11(13)9-16-5-1-2-10(8-16)6-14(18)19/h3-4,7,10H,1-2,5-6,8-9H2,(H,18,19)
InChIKeyXDGPFYJGIRXXMQ-UHFFFAOYSA-N
XLogP3.04
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435837
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 107227881
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 114075996
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid
CID 63062464
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid (CID 62689074) is 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(Cc2ccc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid?
The InChIKey is XDGPFYJGIRXXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c15-13-7-12(17(20)21)4-3-11(13)9-16-5-1-2-10(8-16)6-14(18)19/h3-4,7,10H,1-2,5-6,8-9H2,(H,18,19).
What are the key properties of 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid?
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid has a molecular weight of 357.20 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 62689074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).