methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate

C12H10BrNO2 — CID 155973059

IUPACmethyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C12H10BrNO2/c1-16-11(15)12(4-5-12)10-6-9(13)3-2-8(10)7-14/h2-3,6H,4-5H2,1H3
InChIKeyGACAFKJPRNSJET-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.53
Rot. Bonds2

About methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate

methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate (PubChem CID 155973059) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate
PubChem CID155973059
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Namemethyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C12H10BrNO2/c1-16-11(15)12(4-5-12)10-6-9(13)3-2-8(10)7-14/h2-3,6H,4-5H2,1H3
InChIKeyGACAFKJPRNSJET-UHFFFAOYSA-N
XLogP2.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylate
CID 116964024
methyl 1-(2-amino-5-bromophenyl)cyclopropane-1-carboxylate
CID 170008442
methyl 1-(4-cyano-3-fluorophenyl)cyclopropane-1-carboxylate
CID 58915196
methyl 1-(6-bromonaphthalen-2-yl)cyclopropane-1-carboxylate
CID 89448912
methyl 2-(5-bromo-2-cyanophenoxy)acetate
CID 163353823
methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate
CID 114002510
methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate
CID 67095182
methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 156502622
methyl 1-(6-bromo-1,3-benzoxazol-2-yl)cyclopropane-1-carboxylate
CID 138109667
1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114890162
methyl 1-[4-(4-bromo-2-fluorophenyl)phenyl]cyclopropane-1-carboxylate
CID 71266207
1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107799799

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate (CID 155973059) is methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate is COC(=O)C1(c2cc(Br)ccc2C#N)CC1.
What is the InChIKey of methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate?
The InChIKey is GACAFKJPRNSJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c1-16-11(15)12(4-5-12)10-6-9(13)3-2-8(10)7-14/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate?
methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate has a molecular weight of 280.12 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 155973059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).