3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one

C18H22N2O4 — CID 7375866

IUPAC3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one
SMILESC[C@@H]1C[C@@H](Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)CC(C)(C)C1
InChIInChI=1S/C18H22N2O4/c1-11-8-12(10-18(2,3)9-11)19-15-13-6-4-5-7-14(13)24-17(21)16(15)20(22)23/h4-7,11-12,19H,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyXXFBVGMMIROTHC-VXGBXAGGSA-N
MW330.38 g/mol
LogP4.33
Rot. Bonds3

About 3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one

3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one (PubChem CID 7375866) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one.

Molecular Properties

Compound Name3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one
PubChem CID7375866
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one
SMILESC[C@@H]1C[C@@H](Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)CC(C)(C)C1
InChIInChI=1S/C18H22N2O4/c1-11-8-12(10-18(2,3)9-11)19-15-13-6-4-5-7-14(13)24-17(21)16(15)20(22)23/h4-7,11-12,19H,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyXXFBVGMMIROTHC-VXGBXAGGSA-N
XLogP4.33
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one?
The IUPAC name of 3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one (CID 7375866) is 3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one.
What is the SMILES notation for 3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one?
The canonical SMILES for 3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one is C[C@@H]1C[C@@H](Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)CC(C)(C)C1.
What is the InChIKey of 3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one?
The InChIKey is XXFBVGMMIROTHC-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11-8-12(10-18(2,3)9-11)19-15-13-6-4-5-7-14(13)24-17(21)16(15)20(22)23/h4-7,11-12,19H,8-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one?
3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one has a molecular weight of 330.38 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one is sourced from PubChem (CID 7375866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).