(2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate

C16H13ClN2O2 — CID 102669615

IUPAC(2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C16H13ClN2O2/c1-10-4-13(7-14(19)5-10)16(20)21-9-12-3-2-11(8-18)6-15(12)17/h2-7H,9,19H2,1H3
InChIKeyRIVUSGOOYFBRLV-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.46
Rot. Bonds3

About (2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate

(2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate (PubChem CID 102669615) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate
PubChem CID102669615
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name(2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C16H13ClN2O2/c1-10-4-13(7-14(19)5-10)16(20)21-9-12-3-2-11(8-18)6-15(12)17/h2-7H,9,19H2,1H3
InChIKeyRIVUSGOOYFBRLV-UHFFFAOYSA-N
XLogP3.46
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.46
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-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate
CID 102669563
(2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate
CID 102669571
(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
CID 102669579
(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
CID 61323117
(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate
CID 107885829
(2-chloro-4-cyanophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 102669585
(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate
CID 114485160
(4-cyano-2-methylphenyl)methyl 2-amino-5-methylbenzoate
CID 114485188
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate
CID 107309367
(4-carbamoyl-2-chlorophenyl)methyl 4-aminobenzoate
CID 102669562
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
CID 114857676

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate?
The IUPAC name of (2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate (CID 102669615) is (2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate.
What is the SMILES notation for (2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate?
The canonical SMILES for (2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate is Cc1cc(N)cc(C(=O)OCc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate?
The InChIKey is RIVUSGOOYFBRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-10-4-13(7-14(19)5-10)16(20)21-9-12-3-2-11(8-18)6-15(12)17/h2-7H,9,19H2,1H3.
What are the key properties of (2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate?
(2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate has a molecular weight of 300.75 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate is sourced from PubChem (CID 102669615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).