methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate

C8H9N3O3 — CID 174342362

IUPACmethyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)N=C=O
InChIInChI=1S/C8H9N3O3/c1-14-8(13)7(11-5-12)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)
InChIKeyCNPOKTOGOVRZQB-UHFFFAOYSA-N
MW195.18 g/mol
LogP-0.17
Rot. Bonds4

About methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate

methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate (PubChem CID 174342362) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate
PubChem CID174342362
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Namemethyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)N=C=O
InChIInChI=1S/C8H9N3O3/c1-14-8(13)7(11-5-12)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)
InChIKeyCNPOKTOGOVRZQB-UHFFFAOYSA-N
XLogP-0.17
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium
CID 7020800
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
CID 155139287
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104563198
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide
CID 68976310
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
methyl (2S)-2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62763548
methyl (2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103874668

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate?
The IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate (CID 174342362) is methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate.
What is the SMILES notation for methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate?
The canonical SMILES for methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate is COC(=O)C(Cc1cnc[nH]1)N=C=O.
What is the InChIKey of methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate?
The InChIKey is CNPOKTOGOVRZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-14-8(13)7(11-5-12)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10).
What are the key properties of methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate?
methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate has a molecular weight of 195.18 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate is sourced from PubChem (CID 174342362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).