(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid

C9H8N2O3 — CID 62958855

IUPAC(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
SMILESNC(=O)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C9H8N2O3/c10-9(14)7-3-1-6(5-11-7)2-4-8(12)13/h1-5H,(H2,10,14)(H,12,13)/b4-2+
InChIKeyUBWOFSLZMXLAKI-DUXPYHPUSA-N
MW192.17 g/mol
LogP0.28
Rot. Bonds3

About (E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid

(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid (PubChem CID 62958855) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is (E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
PubChem CID62958855
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
SMILESNC(=O)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C9H8N2O3/c10-9(14)7-3-1-6(5-11-7)2-4-8(12)13/h1-5H,(H2,10,14)(H,12,13)/b4-2+
InChIKeyUBWOFSLZMXLAKI-DUXPYHPUSA-N
XLogP0.28
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
(E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 116787726
(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 115408483
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 2783389
3-(6-tert-butyl-3-pyridinyl)prop-2-enoic acid
CID 53416025
3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978820
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid (CID 62958855) is (E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid is NC(=O)c1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is UBWOFSLZMXLAKI-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H8N2O3/c10-9(14)7-3-1-6(5-11-7)2-4-8(12)13/h1-5H,(H2,10,14)(H,12,13)/b4-2+.
What are the key properties of (E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid?
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 192.17 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 62958855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).