N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide

C16H13BrN2O2 — CID 168521022

IUPACN-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide
SMILESCc1cc(Oc2ccc(Br)cc2)ccc1NC(=O)CC#N
InChIInChI=1S/C16H13BrN2O2/c1-11-10-14(21-13-4-2-12(17)3-5-13)6-7-15(11)19-16(20)8-9-18/h2-7,10H,8H2,1H3,(H,19,20)
InChIKeyYTYJNGKIRULVRE-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.40
Rot. Bonds4

About N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide

N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide (PubChem CID 168521022) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide
PubChem CID168521022
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC NameN-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide
SMILESCc1cc(Oc2ccc(Br)cc2)ccc1NC(=O)CC#N
InChIInChI=1S/C16H13BrN2O2/c1-11-10-14(21-13-4-2-12(17)3-5-13)6-7-15(11)19-16(20)8-9-18/h2-7,10H,8H2,1H3,(H,19,20)
InChIKeyYTYJNGKIRULVRE-UHFFFAOYSA-N
XLogP4.40
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
N-(4-bromo-2-chlorophenyl)-2-cyanoacetamide
CID 43347407
N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide
CID 168523579
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
CID 168524082
2-(4-bromophenoxy)-N-(2,4-dimethylphenyl)acetamide
CID 874144
N-(5-bromo-4-fluoro-2-methylphenyl)-2-cyanoacetamide
CID 103280880
2-cyano-N-(2,3,4-trimethylphenyl)acetamide
CID 115172937
N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide
CID 168522119
4-bromo-N-(4-ethoxy-2-methylphenyl)benzamide
CID 47267913
2-cyano-N-(2,4-dibromo-6-methylphenyl)acetamide
CID 168520217
N-[4-(4-cyanophenoxy)-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 60578153
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide (CID 168521022) is N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide is Cc1cc(Oc2ccc(Br)cc2)ccc1NC(=O)CC#N.
What is the InChIKey of N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide?
The InChIKey is YTYJNGKIRULVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-11-10-14(21-13-4-2-12(17)3-5-13)6-7-15(11)19-16(20)8-9-18/h2-7,10H,8H2,1H3,(H,19,20).
What are the key properties of N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide?
N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide has a molecular weight of 345.20 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide is sourced from PubChem (CID 168521022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).