(5-amino-1H-imidazol-4-yl) formate

C4H5N3O2 — CID 174827703

IUPAC(5-amino-1H-imidazol-4-yl) formate
SMILESNc1[nH]cnc1OC=O
InChIInChI=1S/C4H5N3O2/c5-3-4(9-2-8)7-1-6-3/h1-2H,5H2,(H,6,7)
InChIKeyKDOVJARGVNBCMA-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.47
Rot. Bonds2

About (5-amino-1H-imidazol-4-yl) formate

(5-amino-1H-imidazol-4-yl) formate (PubChem CID 174827703) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is (5-amino-1H-imidazol-4-yl) formate.

Molecular Properties

Compound Name(5-amino-1H-imidazol-4-yl) formate
PubChem CID174827703
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name(5-amino-1H-imidazol-4-yl) formate
SMILESNc1[nH]cnc1OC=O
InChIInChI=1S/C4H5N3O2/c5-3-4(9-2-8)7-1-6-3/h1-2H,5H2,(H,6,7)
InChIKeyKDOVJARGVNBCMA-UHFFFAOYSA-N
XLogP-0.47
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1H-imidazol-4-yl) formate?
The IUPAC name of (5-amino-1H-imidazol-4-yl) formate (CID 174827703) is (5-amino-1H-imidazol-4-yl) formate.
What is the SMILES notation for (5-amino-1H-imidazol-4-yl) formate?
The canonical SMILES for (5-amino-1H-imidazol-4-yl) formate is Nc1[nH]cnc1OC=O.
What is the InChIKey of (5-amino-1H-imidazol-4-yl) formate?
The InChIKey is KDOVJARGVNBCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c5-3-4(9-2-8)7-1-6-3/h1-2H,5H2,(H,6,7).
What are the key properties of (5-amino-1H-imidazol-4-yl) formate?
(5-amino-1H-imidazol-4-yl) formate has a molecular weight of 127.10 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1H-imidazol-4-yl) formate is sourced from PubChem (CID 174827703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).