5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride

C12H15ClNO3P — CID 171478826

IUPAC5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride
SMILESC#CCNc1ccc(P(C)(C)=O)cc1C(=O)O.Cl
InChIInChI=1S/C12H14NO3P.ClH/c1-4-7-13-11-6-5-9(17(2,3)16)8-10(11)12(14)15;/h1,5-6,8,13H,7H2,2-3H3,(H,14,15);1H
InChIKeyUCJRMOXGDAGPCZ-UHFFFAOYSA-N
MW287.68 g/mol
LogP2.10
Rot. Bonds4

About 5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride

5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride (PubChem CID 171478826) has the molecular formula C12H15ClNO3P and a molecular weight of 287.68 g/mol. Its IUPAC name is 5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride.

Molecular Properties

Compound Name5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride
PubChem CID171478826
Molecular FormulaC12H15ClNO3P
Molecular Weight287.68 g/mol
Exact Mass287.05
IUPAC Name5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride
SMILESC#CCNc1ccc(P(C)(C)=O)cc1C(=O)O.Cl
InChIInChI=1S/C12H14NO3P.ClH/c1-4-7-13-11-6-5-9(17(2,3)16)8-10(11)12(14)15;/h1,5-6,8,13H,7H2,2-3H3,(H,14,15);1H
InChIKeyUCJRMOXGDAGPCZ-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.68
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(prop-2-ynylamino)benzoic acid
CID 63674509
N-methyl-2-(prop-2-ynylamino)benzamide
CID 130634693
6-methyl-4-(prop-2-ynylamino)pyridine-3-carboxylic acid
CID 81232269
[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone
CID 528283
N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid
CID 167662505
5-bromo-2-(but-3-ynylamino)benzoic acid
CID 114895820
5-bromo-2-(but-2-ynylamino)benzoic acid
CID 114895978
N,N-dimethyl-2-(prop-2-ynylamino)benzamide
CID 63953084
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271990
5-acetamido-2-(but-3-ynoylamino)benzoic acid
CID 114028463

Frequently Asked Questions

What is the IUPAC name of 5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride?
The IUPAC name of 5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride (CID 171478826) is 5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride.
What is the SMILES notation for 5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride?
The canonical SMILES for 5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride is C#CCNc1ccc(P(C)(C)=O)cc1C(=O)O.Cl.
What is the InChIKey of 5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride?
The InChIKey is UCJRMOXGDAGPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO3P.ClH/c1-4-7-13-11-6-5-9(17(2,3)16)8-10(11)12(14)15;/h1,5-6,8,13H,7H2,2-3H3,(H,14,15);1H.
What are the key properties of 5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride?
5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride has a molecular weight of 287.68 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dimethylphosphoryl-2-(prop-2-ynylamino)benzoic acid;hydrochloride is sourced from PubChem (CID 171478826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).