3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C14H12BrNO3 — CID 39903155

IUPAC3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCCCC#N)oc2ccc(Br)cc12
InChIInChI=1S/C14H12BrNO3/c1-9-11-8-10(15)4-5-12(11)19-13(9)14(17)18-7-3-2-6-16/h4-5,8H,2-3,7H2,1H3
InChIKeySVUJJYULAMTVEB-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.96
Rot. Bonds4

About 3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 39903155) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID39903155
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCCCC#N)oc2ccc(Br)cc12
InChIInChI=1S/C14H12BrNO3/c1-9-11-8-10(15)4-5-12(11)19-13(9)14(17)18-7-3-2-6-16/h4-5,8H,2-3,7H2,1H3
InChIKeySVUJJYULAMTVEB-UHFFFAOYSA-N
XLogP3.96
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
CID 159710350
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55305723
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
(3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3918011
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 4800746

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of 3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 39903155) is 3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for 3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCCCC#N)oc2ccc(Br)cc12.
What is the InChIKey of 3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is SVUJJYULAMTVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-9-11-8-10(15)4-5-12(11)19-13(9)14(17)18-7-3-2-6-16/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 322.16 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 39903155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).