N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide

C11H12FN3O — CID 70375191

IUPACN-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)NC1=CC=C(F)CC1
InChIInChI=1S/C11H12FN3O/c1-15-7-6-13-10(15)11(16)14-9-4-2-8(12)3-5-9/h2,4,6-7H,3,5H2,1H3,(H,14,16)
InChIKeyTWSVGSZNZNVLGR-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.68
Rot. Bonds2

About N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide

N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide (PubChem CID 70375191) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide
PubChem CID70375191
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC NameN-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)NC1=CC=C(F)CC1
InChIInChI=1S/C11H12FN3O/c1-15-7-6-13-10(15)11(16)14-9-4-2-8(12)3-5-9/h2,4,6-7H,3,5H2,1H3,(H,14,16)
InChIKeyTWSVGSZNZNVLGR-UHFFFAOYSA-N
XLogP1.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide (CID 70375191) is N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide is Cn1ccnc1C(=O)NC1=CC=C(F)CC1.
What is the InChIKey of N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide?
The InChIKey is TWSVGSZNZNVLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-15-7-6-13-10(15)11(16)14-9-4-2-8(12)3-5-9/h2,4,6-7H,3,5H2,1H3,(H,14,16).
What are the key properties of N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide?
N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide has a molecular weight of 221.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 70375191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).