(3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one

C14H21N3O3 — CID 134960483

IUPAC(3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
SMILESCn1ccnc1C(=O)C[C@@H](C[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C14H21N3O3/c1-16-8-7-15-14(16)13(18)9-12(10-17(19)20)11-5-3-2-4-6-11/h7-8,11-12H,2-6,9-10H2,1H3/t12-/m0/s1
InChIKeyMYFATBPSHAMLLG-LBPRGKRZSA-N
MW279.34 g/mol
LogP2.47
Rot. Bonds6

About (3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one

(3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one (PubChem CID 134960483) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one.

Molecular Properties

Compound Name(3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
PubChem CID134960483
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
SMILESCn1ccnc1C(=O)C[C@@H](C[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C14H21N3O3/c1-16-8-7-15-14(16)13(18)9-12(10-17(19)20)11-5-3-2-4-6-11/h7-8,11-12H,2-6,9-10H2,1H3/t12-/m0/s1
InChIKeyMYFATBPSHAMLLG-LBPRGKRZSA-N
XLogP2.47
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one?
The IUPAC name of (3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one (CID 134960483) is (3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one.
What is the SMILES notation for (3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one?
The canonical SMILES for (3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one is Cn1ccnc1C(=O)C[C@@H](C[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of (3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one?
The InChIKey is MYFATBPSHAMLLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16-8-7-15-14(16)13(18)9-12(10-17(19)20)11-5-3-2-4-6-11/h7-8,11-12H,2-6,9-10H2,1H3/t12-/m0/s1.
What are the key properties of (3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one?
(3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one has a molecular weight of 279.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one is sourced from PubChem (CID 134960483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).