di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate

C12H15ClN4O3 — CID 129285445

IUPACdi(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C7H6N4O.C5H9ClO2/c12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-4(2)3-8-5(6)7/h1-6H;4H,3H2,1-2H3
InChIKeyVYRRUAYZFQKMIJ-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.61
Rot. Bonds2

About di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate

di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate (PubChem CID 129285445) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate.

Molecular Properties

Compound Namedi(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate
PubChem CID129285445
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Namedi(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C7H6N4O.C5H9ClO2/c12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-4(2)3-8-5(6)7/h1-6H;4H,3H2,1-2H3
InChIKeyVYRRUAYZFQKMIJ-UHFFFAOYSA-N
XLogP2.61
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

formic acid;2-methylpropyl carbonochloridate
CID 160930750
imidazole-1-carboxamide;propan-2-ol
CID 121360857
di(imidazol-1-yl)methanone;1,3-dimethylurea;methanamine;methane
CID 159445529
N-ethoxyimidazole-1-carboxamide
CID 71385822
(4-imidazol-1-yl-4-oxobutan-2-yl) carbamate
CID 175422080
2-methoxyethyl imidazole-1-carboxylate
CID 10583275
(2-amino-3-imidazol-1-yl-3-oxopropyl) 2-methylprop-2-enoate
CID 67459415
di(imidazol-1-yl)methanone;pyrrol-1-yl(1,2,4-triazol-4-yl)methanone
CID 160726902
3-methylbutyl imidazole-1-carboximidate
CID 12031764
N-[(2S)-butan-2-yl]imidazole-1-carboxamide
CID 39871202
N-[(2R)-1-amino-1-oxopropan-2-yl]imidazole-1-carboxamide
CID 126980828
butyl imidazole-1-carboxylate
CID 12840941

Frequently Asked Questions

What is the IUPAC name of di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate?
The IUPAC name of di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate (CID 129285445) is di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate.
What is the SMILES notation for di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate?
The canonical SMILES for di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate is CC(C)COC(=O)Cl.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate?
The InChIKey is VYRRUAYZFQKMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O.C5H9ClO2/c12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-4(2)3-8-5(6)7/h1-6H;4H,3H2,1-2H3.
What are the key properties of di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate?
di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate has a molecular weight of 298.73 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate is sourced from PubChem (CID 129285445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).