2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid

C10H9NO10P2 — CID 123202965

IUPAC2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C10H9NO10P2/c11-5-7(10(12)13)3-6-1-2-8(20-22(14,15)16)9(4-6)21-23(17,18)19/h1-4H,(H,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyBFQSORZNROCYNG-UHFFFAOYSA-N
MW365.13 g/mol
LogP0.62
Rot. Bonds6

About 2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid

2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid (PubChem CID 123202965) has the molecular formula C10H9NO10P2 and a molecular weight of 365.13 g/mol. Its IUPAC name is 2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid
PubChem CID123202965
Molecular FormulaC10H9NO10P2
Molecular Weight365.13 g/mol
Exact Mass364.97
IUPAC Name2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C10H9NO10P2/c11-5-7(10(12)13)3-6-1-2-8(20-22(14,15)16)9(4-6)21-23(17,18)19/h1-4H,(H,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyBFQSORZNROCYNG-UHFFFAOYSA-N
XLogP0.62
TPSA194.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(Z)-2-cyano-3-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 56777674
3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
CID 54694255
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20991416
2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
CID 4159163
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid (CID 123202965) is 2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid is N#CC(=Cc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1)C(=O)O.
What is the InChIKey of 2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid?
The InChIKey is BFQSORZNROCYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO10P2/c11-5-7(10(12)13)3-6-1-2-8(20-22(14,15)16)9(4-6)21-23(17,18)19/h1-4H,(H,12,13)(H2,14,15,16)(H2,17,18,19).
What are the key properties of 2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid?
2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid has a molecular weight of 365.13 g/mol, XLogP of 0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 123202965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).