methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate

C10H10ClN3O3 — CID 10587144

IUPACmethyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate
SMILESCCOc1c(C(=O)OC)cc(Cl)c2n[nH]nc12
InChIInChI=1S/C10H10ClN3O3/c1-3-17-9-5(10(15)16-2)4-6(11)7-8(9)13-14-12-7/h4H,3H2,1-2H3,(H,12,13,14)
InChIKeyHPRNPARFMQPUIE-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.80
Rot. Bonds3

About methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate

methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate (PubChem CID 10587144) has the molecular formula C10H10ClN3O3 and a molecular weight of 255.66 g/mol. Its IUPAC name is methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate
PubChem CID10587144
Molecular FormulaC10H10ClN3O3
Molecular Weight255.66 g/mol
Exact Mass255.04
IUPAC Namemethyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate
SMILESCCOc1c(C(=O)OC)cc(Cl)c2n[nH]nc12
InChIInChI=1S/C10H10ClN3O3/c1-3-17-9-5(10(15)16-2)4-6(11)7-8(9)13-14-12-7/h4H,3H2,1-2H3,(H,12,13,14)
InChIKeyHPRNPARFMQPUIE-UHFFFAOYSA-N
XLogP1.80
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate
CID 10612192
methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate
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ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826
methyl 2-ethoxy-3,5-dihydroxybenzoate
CID 141013441
methyl 1-acetyl-7-chloro-4-ethoxy-2,3-dihydroindole-5-carboxylate
CID 10851574
methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate
CID 82549216
methyl 3-chloro-2-ethoxy-4-methylbenzoate
CID 164896159
methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
CID 146456843
propan-2-yl 5-chloro-2,3,4-triethoxybenzoate
CID 96709827
methyl 5,6,8-trichloroquinoline-4-carboxylate
CID 102941704
methyl 6,8-dichloro-2-methylquinoline-4-carboxylate
CID 82574672
methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
CID 107197296

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate?
The IUPAC name of methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate (CID 10587144) is methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate is CCOc1c(C(=O)OC)cc(Cl)c2n[nH]nc12.
What is the InChIKey of methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate?
The InChIKey is HPRNPARFMQPUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O3/c1-3-17-9-5(10(15)16-2)4-6(11)7-8(9)13-14-12-7/h4H,3H2,1-2H3,(H,12,13,14).
What are the key properties of methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate?
methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate has a molecular weight of 255.66 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate is sourced from PubChem (CID 10587144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).