3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid

C11H14Cl2NO8P — CID 3059410

IUPAC3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C8H6Cl2O3.C3H8NO5P/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-3(6)1-4-2-10(7,8)9/h2-3H,1H3,(H,11,12);4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyUBULGKKPFDYWOS-UHFFFAOYSA-N
MW390.11 g/mol
LogP1.50
Rot. Bonds6

About 3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid

3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid (PubChem CID 3059410) has the molecular formula C11H14Cl2NO8P and a molecular weight of 390.11 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid
PubChem CID3059410
Molecular FormulaC11H14Cl2NO8P
Molecular Weight390.11 g/mol
Exact Mass388.98
IUPAC Name3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C8H6Cl2O3.C3H8NO5P/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-3(6)1-4-2-10(7,8)9/h2-3H,1H3,(H,11,12);4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyUBULGKKPFDYWOS-UHFFFAOYSA-N
XLogP1.50
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.11
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 16811
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CID 18772449
Dicamba-diolamine
CID 62789
Dicamba-olamine
CID 62035
Dicamba-trolamine
CID 12849725
Dicamba-isopropylammonium
CID 24835137
Dicamba biproamine
CID 90022455
2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,6-dichloro-2-methoxybenzoate
CID 163360461
Azane;3,6-dichloro-2-methoxybenzoic acid
CID 22027381
Methylamino 3,6-dichloro-2-methoxybenzoate
CID 57140439
2-Aminoethyl 3,6-dichloro-2-methoxybenzoate
CID 57483970
Decan-1-amine;3,6-dichloro-2-methoxybenzoic acid
CID 66971726

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid (CID 3059410) is 3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid is COc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid?
The InChIKey is UBULGKKPFDYWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3.C3H8NO5P/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-3(6)1-4-2-10(7,8)9/h2-3H,1H3,(H,11,12);4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid?
3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid has a molecular weight of 390.11 g/mol, XLogP of 1.50, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 3059410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).