methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate

C12H13ClN4O3 — CID 69359067

IUPACmethyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)CCCCl)c2n[nH]nc2c1
InChIInChI=1S/C12H13ClN4O3/c1-20-12(19)7-5-8(14-10(18)3-2-4-13)11-9(6-7)15-17-16-11/h5-6H,2-4H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyBVAFWUSBMURRDS-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.70
Rot. Bonds5

About methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate

methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate (PubChem CID 69359067) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate
PubChem CID69359067
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Namemethyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)CCCCl)c2n[nH]nc2c1
InChIInChI=1S/C12H13ClN4O3/c1-20-12(19)7-5-8(14-10(18)3-2-4-13)11-9(6-7)15-17-16-11/h5-6H,2-4H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyBVAFWUSBMURRDS-UHFFFAOYSA-N
XLogP1.70
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate
CID 69359458
methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
CID 63307711
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate
CID 119803077
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
CID 107907432
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate?
The IUPAC name of methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate (CID 69359067) is methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate?
The canonical SMILES for methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate is COC(=O)c1cc(NC(=O)CCCCl)c2n[nH]nc2c1.
What is the InChIKey of methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate?
The InChIKey is BVAFWUSBMURRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-20-12(19)7-5-8(14-10(18)3-2-4-13)11-9(6-7)15-17-16-11/h5-6H,2-4H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate?
methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate has a molecular weight of 296.71 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate is sourced from PubChem (CID 69359067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).