2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate

C11H14ClN3O3 — CID 160917790

IUPAC2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.Oc1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3O.C5H9ClO2/c10-5-3-1-2-4-6(5)8-9-7-4;1-4(2)3-8-5(6)7/h1-3,10H,(H,7,8,9);4H,3H2,1-2H3
InChIKeySRQBZPSUMSNMKX-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.68
Rot. Bonds2

About 2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate

2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate (PubChem CID 160917790) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate.

Molecular Properties

Compound Name2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate
PubChem CID160917790
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.Oc1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3O.C5H9ClO2/c10-5-3-1-2-4-6(5)8-9-7-4;1-4(2)3-8-5(6)7/h1-3,10H,(H,7,8,9);4H,3H2,1-2H3
InChIKeySRQBZPSUMSNMKX-UHFFFAOYSA-N
XLogP2.68
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2H-benzotriazol-4-ol;formic acid
CID 175461289
acetic acid;2-methylpropyl carbonochloridate
CID 90713933
ethyl 2H-benzotriazole-4-carboxylate
CID 14534407
formic acid;2-methylpropyl carbonochloridate
CID 160930750
2H-benzotriazol-4-ol;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 175252148
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate
CID 99794821
2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate
CID 122616864
[3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate
CID 141331672
2H-benzotriazol-4-yl-methyl-oxoazanium
CID 142034313
2-methylpropyl 2,6-difluorobenzoate
CID 587969
2-methylpropyl 3,5-dihydroxynaphthalene-2-carboxylate
CID 18787642
4-(2H-benzotriazol-4-yloxy)-2H-benzotriazole
CID 66783626

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate?
The IUPAC name of 2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate (CID 160917790) is 2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate.
What is the SMILES notation for 2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate?
The canonical SMILES for 2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate is CC(C)COC(=O)Cl.Oc1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate?
The InChIKey is SRQBZPSUMSNMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O.C5H9ClO2/c10-5-3-1-2-4-6(5)8-9-7-4;1-4(2)3-8-5(6)7/h1-3,10H,(H,7,8,9);4H,3H2,1-2H3.
What are the key properties of 2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate?
2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate has a molecular weight of 271.70 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-ol;2-methylpropyl carbonochloridate is sourced from PubChem (CID 160917790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).