2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid

C9H11BrNO5P — CID 54070999

IUPAC2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid
SMILESO=C(O)CNc1ccc(CP(=O)(O)O)c(Br)c1
InChIInChI=1S/C9H11BrNO5P/c10-8-3-7(11-4-9(12)13)2-1-6(8)5-17(14,15)16/h1-3,11H,4-5H2,(H,12,13)(H2,14,15,16)
InChIKeyMGKXWADGVQRCMQ-UHFFFAOYSA-N
MW324.07 g/mol
LogP1.62
Rot. Bonds5

About 2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid

2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid (PubChem CID 54070999) has the molecular formula C9H11BrNO5P and a molecular weight of 324.07 g/mol. Its IUPAC name is 2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid
PubChem CID54070999
Molecular FormulaC9H11BrNO5P
Molecular Weight324.07 g/mol
Exact Mass322.96
IUPAC Name2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid
SMILESO=C(O)CNc1ccc(CP(=O)(O)O)c(Br)c1
InChIInChI=1S/C9H11BrNO5P/c10-8-3-7(11-4-9(12)13)2-1-6(8)5-17(14,15)16/h1-3,11H,4-5H2,(H,12,13)(H2,14,15,16)
InChIKeyMGKXWADGVQRCMQ-UHFFFAOYSA-N
XLogP1.62
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.07
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromoanilino)acetic acid
CID 6917281
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
2-[[7-(carboxymethylamino)phenazin-2-yl]amino]acetic acid
CID 166986385
azane;2-(4-hydroxyanilino)acetic acid
CID 70465187
2-(4-bromo-3,5-dimethylanilino)acetic acid
CID 107573485
2-(4-ethynylanilino)acetic acid
CID 165458363
[2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid
CID 102313715
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-anilinoacetic acid;hydrazine
CID 67393863
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
CID 107275599
2-[(5-bromo-3-pyridinyl)amino]acetic acid;hydrochloride
CID 131877177
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid?
The IUPAC name of 2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid (CID 54070999) is 2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid?
The canonical SMILES for 2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid is O=C(O)CNc1ccc(CP(=O)(O)O)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid?
The InChIKey is MGKXWADGVQRCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrNO5P/c10-8-3-7(11-4-9(12)13)2-1-6(8)5-17(14,15)16/h1-3,11H,4-5H2,(H,12,13)(H2,14,15,16).
What are the key properties of 2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid?
2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid has a molecular weight of 324.07 g/mol, XLogP of 1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(phosphonomethyl)anilino]acetic acid is sourced from PubChem (CID 54070999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).