N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide

C12H16N4O2 — CID 164634186

IUPACN-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)N[C@H]1CC=CC[C@@H]1C(N)=O
InChIInChI=1S/C12H16N4O2/c1-16-7-14-6-10(16)12(18)15-9-5-3-2-4-8(9)11(13)17/h2-3,6-9H,4-5H2,1H3,(H2,13,17)(H,15,18)/t8-,9-/m0/s1
InChIKeyBDQDXUHNZKZTKP-IUCAKERBSA-N
MW248.29 g/mol
LogP-0.03
Rot. Bonds3

About N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide

N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide (PubChem CID 164634186) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide
PubChem CID164634186
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC NameN-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)N[C@H]1CC=CC[C@@H]1C(N)=O
InChIInChI=1S/C12H16N4O2/c1-16-7-14-6-10(16)12(18)15-9-5-3-2-4-8(9)11(13)17/h2-3,6-9H,4-5H2,1H3,(H2,13,17)(H,15,18)/t8-,9-/m0/s1
InChIKeyBDQDXUHNZKZTKP-IUCAKERBSA-N
XLogP-0.03
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide (CID 164634186) is N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)N[C@H]1CC=CC[C@@H]1C(N)=O.
What is the InChIKey of N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is BDQDXUHNZKZTKP-IUCAKERBSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-16-7-14-6-10(16)12(18)15-9-5-3-2-4-8(9)11(13)17/h2-3,6-9H,4-5H2,1H3,(H2,13,17)(H,15,18)/t8-,9-/m0/s1.
What are the key properties of N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide?
N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 248.29 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 164634186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).