2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid

C15H11NO4 — CID 143555581

IUPAC2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid
SMILES[H]/N=C(/Oc1ccc2ccccc2c1C=O)C(=C)C(=O)O
InChIInChI=1S/C15H11NO4/c1-9(15(18)19)14(16)20-13-7-6-10-4-2-3-5-11(10)12(13)8-17/h2-8,16H,1H2,(H,18,19)/b16-14+
InChIKeyQMZDIJBRIAJDRY-JQIJEIRASA-N
MW269.26 g/mol
LogP2.65
Rot. Bonds4

About 2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid

2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid (PubChem CID 143555581) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid
PubChem CID143555581
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid
SMILES[H]/N=C(/Oc1ccc2ccccc2c1C=O)C(=C)C(=O)O
InChIInChI=1S/C15H11NO4/c1-9(15(18)19)14(16)20-13-7-6-10-4-2-3-5-11(10)12(13)8-17/h2-8,16H,1H2,(H,18,19)/b16-14+
InChIKeyQMZDIJBRIAJDRY-JQIJEIRASA-N
XLogP2.65
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-formylnaphthalen-2-yl) acetate
CID 2063426
(1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate
CID 39199916
(1-formylnaphthalen-2-yl) 4-methoxybenzoate
CID 4778907
2-(2-methylprop-2-enoxy)naphthalene-1-carbaldehyde
CID 4737132
(1-formylnaphthalen-2-yl) 2-fluorobenzoate
CID 40567233
dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate
CID 23650328
1-formylnaphthalene-2-carboximidamide
CID 54198572
ethyl 6-(1-formylnaphthalen-2-yl)oxyhexanoate
CID 86662491
2-(1-formylnaphthalen-2-yl)oxy-N,N-diphenylacetamide
CID 28913283
2-(trideuteriomethoxy)naphthalene-1-carbaldehyde
CID 163342997
(1-formylnaphthalen-2-yl) 2-chloro-6-fluorobenzoate
CID 39199802
(1-formylnaphthalen-2-yl) 4-amino-2-hydroxybenzoate
CID 175352459

Frequently Asked Questions

What is the IUPAC name of 2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid?
The IUPAC name of 2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid (CID 143555581) is 2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid.
What is the SMILES notation for 2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid?
The canonical SMILES for 2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid is [H]/N=C(/Oc1ccc2ccccc2c1C=O)C(=C)C(=O)O.
What is the InChIKey of 2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid?
The InChIKey is QMZDIJBRIAJDRY-JQIJEIRASA-N. The full InChI is InChI=1S/C15H11NO4/c1-9(15(18)19)14(16)20-13-7-6-10-4-2-3-5-11(10)12(13)8-17/h2-8,16H,1H2,(H,18,19)/b16-14+.
What are the key properties of 2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid?
2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid has a molecular weight of 269.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-(1-formylnaphthalen-2-yl)oxycarbonimidoyl]prop-2-enoic acid is sourced from PubChem (CID 143555581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).