carbamoyl 4-cyanobenzoate

C9H6N2O3 — CID 174813888

IUPACcarbamoyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OC(N)=O)cc1
InChIInChI=1S/C9H6N2O3/c10-5-6-1-3-7(4-2-6)8(12)14-9(11)13/h1-4H,(H2,11,13)
InChIKeyDSSOJFUDWTUGBS-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.79
Rot. Bonds1

About carbamoyl 4-cyanobenzoate

carbamoyl 4-cyanobenzoate (PubChem CID 174813888) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is carbamoyl 4-cyanobenzoate.

Molecular Properties

Compound Namecarbamoyl 4-cyanobenzoate
PubChem CID174813888
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Namecarbamoyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OC(N)=O)cc1
InChIInChI=1S/C9H6N2O3/c10-5-6-1-3-7(4-2-6)8(12)14-9(11)13/h1-4H,(H2,11,13)
InChIKeyDSSOJFUDWTUGBS-UHFFFAOYSA-N
XLogP0.79
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl 4-cyanobenzoate
CID 147259846
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
11-bromoundecyl 4-cyanobenzoate
CID 56605379
pentyl 4-cyanobenzoate
CID 531615
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
4-cyanobenzoyl bromide
CID 22321969
11-sulfanylundecyl 4-cyanobenzoate
CID 56605381

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-cyanobenzoate?
The IUPAC name of carbamoyl 4-cyanobenzoate (CID 174813888) is carbamoyl 4-cyanobenzoate.
What is the SMILES notation for carbamoyl 4-cyanobenzoate?
The canonical SMILES for carbamoyl 4-cyanobenzoate is N#Cc1ccc(C(=O)OC(N)=O)cc1.
What is the InChIKey of carbamoyl 4-cyanobenzoate?
The InChIKey is DSSOJFUDWTUGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c10-5-6-1-3-7(4-2-6)8(12)14-9(11)13/h1-4H,(H2,11,13).
What are the key properties of carbamoyl 4-cyanobenzoate?
carbamoyl 4-cyanobenzoate has a molecular weight of 190.16 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-cyanobenzoate is sourced from PubChem (CID 174813888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).