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

C19H24N2O4 — CID 29056290

IUPAC3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one
SMILESC[C@@H]1[C@H](C)CC(C)(C)C[C@@H]1Nc1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C19H24N2O4/c1-11-9-19(3,4)10-14(12(11)2)20-16-13-7-5-6-8-15(13)25-18(22)17(16)21(23)24/h5-8,11-12,14,20H,9-10H2,1-4H3/t11-,12-,14+/m1/s1
InChIKeyWZCPBHQNGPQOEP-BZPMIXESSA-N
MW344.41 g/mol
LogP4.57
Rot. Bonds3

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

3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one (PubChem CID 29056290) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one.

Molecular Properties

Compound Name3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one
PubChem CID29056290
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one
SMILESC[C@@H]1[C@H](C)CC(C)(C)C[C@@H]1Nc1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C19H24N2O4/c1-11-9-19(3,4)10-14(12(11)2)20-16-13-7-5-6-8-15(13)25-18(22)17(16)21(23)24/h5-8,11-12,14,20H,9-10H2,1-4H3/t11-,12-,14+/m1/s1
InChIKeyWZCPBHQNGPQOEP-BZPMIXESSA-N
XLogP4.57
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.57
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-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one?
The IUPAC name of 3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one (CID 29056290) is 3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one.
What is the SMILES notation for 3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one?
The canonical SMILES for 3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one is C[C@@H]1[C@H](C)CC(C)(C)C[C@@H]1Nc1c([N+](=O)[O-])c(=O)oc2ccccc12.
What is the InChIKey of 3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one?
The InChIKey is WZCPBHQNGPQOEP-BZPMIXESSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-11-9-19(3,4)10-14(12(11)2)20-16-13-7-5-6-8-15(13)25-18(22)17(16)21(23)24/h5-8,11-12,14,20H,9-10H2,1-4H3/t11-,12-,14+/m1/s1.
What are the key properties of 3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one?
3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one has a molecular weight of 344.41 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one is sourced from PubChem (CID 29056290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).