cyanomethyl 4-carbamoylbenzoate

C10H8N2O3 — CID 30799776

IUPACcyanomethyl 4-carbamoylbenzoate
SMILESN#CCOC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C10H8N2O3/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4H,6H2,(H2,12,13)
InChIKeyAGMBPFQYIGCXFO-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.47
Rot. Bonds3

About cyanomethyl 4-carbamoylbenzoate

cyanomethyl 4-carbamoylbenzoate (PubChem CID 30799776) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is cyanomethyl 4-carbamoylbenzoate.

Molecular Properties

Compound Namecyanomethyl 4-carbamoylbenzoate
PubChem CID30799776
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Namecyanomethyl 4-carbamoylbenzoate
SMILESN#CCOC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C10H8N2O3/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4H,6H2,(H2,12,13)
InChIKeyAGMBPFQYIGCXFO-UHFFFAOYSA-N
XLogP0.47
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-carbamoylbenzoate?
The IUPAC name of cyanomethyl 4-carbamoylbenzoate (CID 30799776) is cyanomethyl 4-carbamoylbenzoate.
What is the SMILES notation for cyanomethyl 4-carbamoylbenzoate?
The canonical SMILES for cyanomethyl 4-carbamoylbenzoate is N#CCOC(=O)c1ccc(C(N)=O)cc1.
What is the InChIKey of cyanomethyl 4-carbamoylbenzoate?
The InChIKey is AGMBPFQYIGCXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4H,6H2,(H2,12,13).
What are the key properties of cyanomethyl 4-carbamoylbenzoate?
cyanomethyl 4-carbamoylbenzoate has a molecular weight of 204.18 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-carbamoylbenzoate is sourced from PubChem (CID 30799776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).