cyanomethyl 4-amino-2-chlorobenzoate

C9H7ClN2O2 — CID 61237944

IUPACcyanomethyl 4-amino-2-chlorobenzoate
SMILESN#CCOC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C9H7ClN2O2/c10-8-5-6(12)1-2-7(8)9(13)14-4-3-11/h1-2,5H,4,12H2
InChIKeyTXLHPBYACHKGNO-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.60
Rot. Bonds2

About cyanomethyl 4-amino-2-chlorobenzoate

cyanomethyl 4-amino-2-chlorobenzoate (PubChem CID 61237944) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is cyanomethyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Namecyanomethyl 4-amino-2-chlorobenzoate
PubChem CID61237944
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Namecyanomethyl 4-amino-2-chlorobenzoate
SMILESN#CCOC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C9H7ClN2O2/c10-8-5-6(12)1-2-7(8)9(13)14-4-3-11/h1-2,5H,4,12H2
InChIKeyTXLHPBYACHKGNO-UHFFFAOYSA-N
XLogP1.60
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
(2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate
CID 102669571
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
CID 115517880
[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate
CID 115970023
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
CID 78998446
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one
CID 118818913
(2-methylphenyl)methyl 4-amino-2-chlorobenzoate
CID 61238994
2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
CID 24835033
[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61236477

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-amino-2-chlorobenzoate?
The IUPAC name of cyanomethyl 4-amino-2-chlorobenzoate (CID 61237944) is cyanomethyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for cyanomethyl 4-amino-2-chlorobenzoate?
The canonical SMILES for cyanomethyl 4-amino-2-chlorobenzoate is N#CCOC(=O)c1ccc(N)cc1Cl.
What is the InChIKey of cyanomethyl 4-amino-2-chlorobenzoate?
The InChIKey is TXLHPBYACHKGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-8-5-6(12)1-2-7(8)9(13)14-4-3-11/h1-2,5H,4,12H2.
What are the key properties of cyanomethyl 4-amino-2-chlorobenzoate?
cyanomethyl 4-amino-2-chlorobenzoate has a molecular weight of 210.62 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 61237944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).