[4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid

C13H13BrN2O4 — CID 67138264

IUPAC[4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid
SMILESCCOc1cc(CBr)c(C#N)cc1C(=O)N(C)C(=O)O
InChIInChI=1S/C13H13BrN2O4/c1-3-20-11-5-8(6-14)9(7-15)4-10(11)12(17)16(2)13(18)19/h4-5H,3,6H2,1-2H3,(H,18,19)
InChIKeyIFNOKYWDADFGOG-UHFFFAOYSA-N
MW341.16 g/mol
LogP2.60
Rot. Bonds4

About [4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid

[4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid (PubChem CID 67138264) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is [4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid
PubChem CID67138264
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Name[4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid
SMILESCCOc1cc(CBr)c(C#N)cc1C(=O)N(C)C(=O)O
InChIInChI=1S/C13H13BrN2O4/c1-3-20-11-5-8(6-14)9(7-15)4-10(11)12(17)16(2)13(18)19/h4-5H,3,6H2,1-2H3,(H,18,19)
InChIKeyIFNOKYWDADFGOG-UHFFFAOYSA-N
XLogP2.60
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate
CID 160600738
ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650767
4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide
CID 91244004
methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
1,4-bis(bromomethyl)-2,5-diethoxybenzene
CID 22590203
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
ethyl 4-chloro-5-cyano-2-ethoxybenzoate
CID 68871558
tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate
CID 22929889
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
ethyl 2-[5-(bromomethyl)-4-cyano-2-sulfanylphenyl]acetate
CID 134655010
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
CID 131530337

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid?
The IUPAC name of [4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid (CID 67138264) is [4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid.
What is the SMILES notation for [4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid?
The canonical SMILES for [4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid is CCOc1cc(CBr)c(C#N)cc1C(=O)N(C)C(=O)O.
What is the InChIKey of [4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid?
The InChIKey is IFNOKYWDADFGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-3-20-11-5-8(6-14)9(7-15)4-10(11)12(17)16(2)13(18)19/h4-5H,3,6H2,1-2H3,(H,18,19).
What are the key properties of [4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid?
[4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid has a molecular weight of 341.16 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid is sourced from PubChem (CID 67138264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).