(3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate

C9H10NO5P — CID 13291526

IUPAC(3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate
SMILESC=C(OP(=O)(O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C9H10NO5P/c1-7(15-16(12,13)14)9(11)10-8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)(H2,12,13,14)
InChIKeyGAMQHISOQZKXPF-UHFFFAOYSA-N
MW243.16 g/mol
LogP1.25
Rot. Bonds4

About (3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate

(3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate (PubChem CID 13291526) has the molecular formula C9H10NO5P and a molecular weight of 243.16 g/mol. Its IUPAC name is (3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate
PubChem CID13291526
Molecular FormulaC9H10NO5P
Molecular Weight243.16 g/mol
Exact Mass243.03
IUPAC Name(3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate
SMILESC=C(OP(=O)(O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C9H10NO5P/c1-7(15-16(12,13)14)9(11)10-8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)(H2,12,13,14)
InChIKeyGAMQHISOQZKXPF-UHFFFAOYSA-N
XLogP1.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-anilino-N-phenylprop-2-enamide
CID 20522355
(3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate
CID 88832816
4-methyl-2-methylidene-N-phenylpent-4-enamide
CID 53236011
N'-hydroxy-N-phenyloxamide
CID 5008441
potassium 2-anilino-2-oxoacetate
CID 23690423
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
1-N,1-N'-diphenylethene-1,1-diamine
CID 18406310
4-anilino-3,4-dioxobutanoic acid
CID 67355795
2-methyl-N-phenylprop-2-enamide;styrene
CID 70398128
N'-phenyl-N-propyloxamide
CID 2291438
N,N',N'-triphenyloxamide
CID 54357836

Frequently Asked Questions

What is the IUPAC name of (3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate?
The IUPAC name of (3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate (CID 13291526) is (3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate.
What is the SMILES notation for (3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate?
The canonical SMILES for (3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate is C=C(OP(=O)(O)O)C(=O)Nc1ccccc1.
What is the InChIKey of (3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate?
The InChIKey is GAMQHISOQZKXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO5P/c1-7(15-16(12,13)14)9(11)10-8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)(H2,12,13,14).
What are the key properties of (3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate?
(3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate has a molecular weight of 243.16 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate is sourced from PubChem (CID 13291526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).