1-butan-2-ylimidazole;methyl hydrogen carbonate

C9H16N2O3 — CID 174740697

IUPAC1-butan-2-ylimidazole;methyl hydrogen carbonate
SMILESCCC(C)n1ccnc1.COC(=O)O
InChIInChI=1S/C7H12N2.C2H4O3/c1-3-7(2)9-5-4-8-6-9;1-5-2(3)4/h4-7H,3H2,1-2H3;1H3,(H,3,4)
InChIKeyNRNJCVLIZXQXTF-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.16
Rot. Bonds2

About 1-butan-2-ylimidazole;methyl hydrogen carbonate

1-butan-2-ylimidazole;methyl hydrogen carbonate (PubChem CID 174740697) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-butan-2-ylimidazole;methyl hydrogen carbonate.

Molecular Properties

Compound Name1-butan-2-ylimidazole;methyl hydrogen carbonate
PubChem CID174740697
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name1-butan-2-ylimidazole;methyl hydrogen carbonate
SMILESCCC(C)n1ccnc1.COC(=O)O
InChIInChI=1S/C7H12N2.C2H4O3/c1-3-7(2)9-5-4-8-6-9;1-5-2(3)4/h4-7H,3H2,1-2H3;1H3,(H,3,4)
InChIKeyNRNJCVLIZXQXTF-UHFFFAOYSA-N
XLogP2.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-butan-2-ylimidazole;methyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid
CID 174844768
(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride
CID 18651594
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
carbonic acid;1-propan-2-ylimidazole
CID 175084414
methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate
CID 64704484
2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid
CID 70432286
2-imidazol-1-ylpropanoic acid
CID 16788764
2-imidazol-1-yl-3-methoxypropanoic acid
CID 105434384
1-imidazol-1-ylpropyl acetate
CID 126696666
tert-butyl N-(2-imidazol-1-ylpropyl)carbamate
CID 151187469
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylimidazole;methyl hydrogen carbonate?
The IUPAC name of 1-butan-2-ylimidazole;methyl hydrogen carbonate (CID 174740697) is 1-butan-2-ylimidazole;methyl hydrogen carbonate.
What is the SMILES notation for 1-butan-2-ylimidazole;methyl hydrogen carbonate?
The canonical SMILES for 1-butan-2-ylimidazole;methyl hydrogen carbonate is CCC(C)n1ccnc1.COC(=O)O.
What is the InChIKey of 1-butan-2-ylimidazole;methyl hydrogen carbonate?
The InChIKey is NRNJCVLIZXQXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2H4O3/c1-3-7(2)9-5-4-8-6-9;1-5-2(3)4/h4-7H,3H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1-butan-2-ylimidazole;methyl hydrogen carbonate?
1-butan-2-ylimidazole;methyl hydrogen carbonate has a molecular weight of 200.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylimidazole;methyl hydrogen carbonate is sourced from PubChem (CID 174740697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).