[2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate

C10H12NO5P — CID 151531580

IUPAC[2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate
SMILESC=C(C)C(=O)c1ccc(OP(=O)(O)O)c(N)c1
InChIInChI=1S/C10H12NO5P/c1-6(2)10(12)7-3-4-9(8(11)5-7)16-17(13,14)15/h3-5H,1,11H2,2H3,(H2,13,14,15)
InChIKeyPWOYSLRWZOKVNX-UHFFFAOYSA-N
MW257.18 g/mol
LogP1.50
Rot. Bonds4

About [2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate

[2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate (PubChem CID 151531580) has the molecular formula C10H12NO5P and a molecular weight of 257.18 g/mol. Its IUPAC name is [2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate
PubChem CID151531580
Molecular FormulaC10H12NO5P
Molecular Weight257.18 g/mol
Exact Mass257.05
IUPAC Name[2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate
SMILESC=C(C)C(=O)c1ccc(OP(=O)(O)O)c(N)c1
InChIInChI=1S/C10H12NO5P/c1-6(2)10(12)7-3-4-9(8(11)5-7)16-17(13,14)15/h3-5H,1,11H2,2H3,(H2,13,14,15)
InChIKeyPWOYSLRWZOKVNX-UHFFFAOYSA-N
XLogP1.50
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
1-(4-amino-3-bromophenyl)-2-methylprop-2-en-1-one
CID 116582029
[2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid
CID 22642380
2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 82285504
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
3-amino-4-(2-methylprop-2-enoxy)-N-propylbenzamide
CID 82070436
2-(5-methyl-2-phosphonooxyphenyl)ethyl 2-methylprop-2-enoate
CID 22708503
1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one
CID 19760770
(2-amino-5-methoxyphenyl) dihydrogen phosphate
CID 123556762
1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628
1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 112698739

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate (CID 151531580) is [2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate is C=C(C)C(=O)c1ccc(OP(=O)(O)O)c(N)c1.
What is the InChIKey of [2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate?
The InChIKey is PWOYSLRWZOKVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO5P/c1-6(2)10(12)7-3-4-9(8(11)5-7)16-17(13,14)15/h3-5H,1,11H2,2H3,(H2,13,14,15).
What are the key properties of [2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate?
[2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate has a molecular weight of 257.18 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 151531580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).