2-(1H-imidazol-5-ylmethylideneamino)propanoic acid

C7H9N3O2 — CID 137241948

IUPAC2-(1H-imidazol-5-ylmethylideneamino)propanoic acid
SMILESCC(/N=C/c1cnc[nH]1)C(=O)O
InChIInChI=1S/C7H9N3O2/c1-5(7(11)12)9-3-6-2-8-4-10-6/h2-5H,1H3,(H,8,10)(H,11,12)/b9-3+
InChIKeyDAUYQNOVJKMKJN-YCRREMRBSA-N
MW167.17 g/mol
LogP0.30
Rot. Bonds3

About 2-(1H-imidazol-5-ylmethylideneamino)propanoic acid

2-(1H-imidazol-5-ylmethylideneamino)propanoic acid (PubChem CID 137241948) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethylideneamino)propanoic acid.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethylideneamino)propanoic acid
PubChem CID137241948
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name2-(1H-imidazol-5-ylmethylideneamino)propanoic acid
SMILESCC(/N=C/c1cnc[nH]1)C(=O)O
InChIInChI=1S/C7H9N3O2/c1-5(7(11)12)9-3-6-2-8-4-10-6/h2-5H,1H3,(H,8,10)(H,11,12)/b9-3+
InChIKeyDAUYQNOVJKMKJN-YCRREMRBSA-N
XLogP0.30
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-(1H-imidazol-5-ylmethylidene)hydroxylamine
CID 135591025
(2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate
CID 136726613
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one
CID 91008820
3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea
CID 137262438
3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
(E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen
CID 167492334
1-ethyl-3-[(E)-1H-imidazol-5-ylmethylideneamino]urea
CID 137274384
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
1-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-ylmethylideneamino)phenyl]methanimine
CID 137270215
1-(1H-imidazol-5-yl)-N-propylmethanimine
CID 135966105
(Z)-2-fluoro-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 10655400

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethylideneamino)propanoic acid?
The IUPAC name of 2-(1H-imidazol-5-ylmethylideneamino)propanoic acid (CID 137241948) is 2-(1H-imidazol-5-ylmethylideneamino)propanoic acid.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethylideneamino)propanoic acid?
The canonical SMILES for 2-(1H-imidazol-5-ylmethylideneamino)propanoic acid is CC(/N=C/c1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-(1H-imidazol-5-ylmethylideneamino)propanoic acid?
The InChIKey is DAUYQNOVJKMKJN-YCRREMRBSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-5(7(11)12)9-3-6-2-8-4-10-6/h2-5H,1H3,(H,8,10)(H,11,12)/b9-3+.
What are the key properties of 2-(1H-imidazol-5-ylmethylideneamino)propanoic acid?
2-(1H-imidazol-5-ylmethylideneamino)propanoic acid has a molecular weight of 167.17 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethylideneamino)propanoic acid is sourced from PubChem (CID 137241948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).