2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid

C17H18N2O4 — CID 143555604

IUPAC2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid
SMILES[H]/N=C(/Oc1c(C=O)cc2c3c1CCCN3CCC2)C(=C)C(=O)O
InChIInChI=1S/C17H18N2O4/c1-10(17(21)22)16(18)23-15-12(9-20)8-11-4-2-6-19-7-3-5-13(15)14(11)19/h8-9,18H,1-7H2,(H,21,22)/b18-16+
InChIKeyLJBCDPVGLCWYST-FBMGVBCBSA-N
MW314.34 g/mol
LogP2.19
Rot. Bonds4

About 2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid

2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid (PubChem CID 143555604) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid
PubChem CID143555604
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid
SMILES[H]/N=C(/Oc1c(C=O)cc2c3c1CCCN3CCC2)C(=C)C(=O)O
InChIInChI=1S/C17H18N2O4/c1-10(17(21)22)16(18)23-15-12(9-20)8-11-4-2-6-19-7-3-5-13(15)14(11)19/h8-9,18H,1-7H2,(H,21,22)/b18-16+
InChIKeyLJBCDPVGLCWYST-FBMGVBCBSA-N
XLogP2.19
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid?
The IUPAC name of 2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid (CID 143555604) is 2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid.
What is the SMILES notation for 2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid?
The canonical SMILES for 2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid is [H]/N=C(/Oc1c(C=O)cc2c3c1CCCN3CCC2)C(=C)C(=O)O.
What is the InChIKey of 2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid?
The InChIKey is LJBCDPVGLCWYST-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10(17(21)22)16(18)23-15-12(9-20)8-11-4-2-6-19-7-3-5-13(15)14(11)19/h8-9,18H,1-7H2,(H,21,22)/b18-16+.
What are the key properties of 2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid?
2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[(7-formyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)oxy]carbonimidoyl]prop-2-enoic acid is sourced from PubChem (CID 143555604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).