3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid

C13H11N3O3 — CID 70559447

IUPAC3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid
SMILESNC(=O)c1cc(C=CC(=O)O)ccc1-c1cnc[nH]1
InChIInChI=1S/C13H11N3O3/c14-13(19)10-5-8(2-4-12(17)18)1-3-9(10)11-6-15-7-16-11/h1-7H,(H2,14,19)(H,15,16)(H,17,18)
InChIKeyNDLKBRLWXUYQFT-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.27
Rot. Bonds4

About 3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid

3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid (PubChem CID 70559447) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid
PubChem CID70559447
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid
SMILESNC(=O)c1cc(C=CC(=O)O)ccc1-c1cnc[nH]1
InChIInChI=1S/C13H11N3O3/c14-13(19)10-5-8(2-4-12(17)18)1-3-9(10)11-6-15-7-16-11/h1-7H,(H2,14,19)(H,15,16)(H,17,18)
InChIKeyNDLKBRLWXUYQFT-UHFFFAOYSA-N
XLogP1.27
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 77061481
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
3-(3-fluoro-4-pyridin-3-ylphenyl)prop-2-enoic acid
CID 75177444
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
CID 66811759
6-fluoro-5-(1H-imidazol-5-yl)pyridin-2-amine
CID 175935597
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043

Frequently Asked Questions

What is the IUPAC name of 3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid (CID 70559447) is 3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid is NC(=O)c1cc(C=CC(=O)O)ccc1-c1cnc[nH]1.
What is the InChIKey of 3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid?
The InChIKey is NDLKBRLWXUYQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c14-13(19)10-5-8(2-4-12(17)18)1-3-9(10)11-6-15-7-16-11/h1-7H,(H2,14,19)(H,15,16)(H,17,18).
What are the key properties of 3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid?
3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carbamoyl-4-(1H-imidazol-5-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70559447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).