4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one

C16H27NO4 — CID 544211

IUPAC4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one
SMILESO=C1CCC([N+](=O)[O-])C2(O)CCCCCCCCCCC12
InChIInChI=1S/C16H27NO4/c18-14-10-11-15(17(20)21)16(19)12-8-6-4-2-1-3-5-7-9-13(14)16/h13,15,19H,1-12H2
InChIKeyXXJQRTXAOCTZMY-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.26
Rot. Bonds1

About 4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one

4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one (PubChem CID 544211) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one.

Molecular Properties

Compound Name4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one
PubChem CID544211
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one
SMILESO=C1CCC([N+](=O)[O-])C2(O)CCCCCCCCCCC12
InChIInChI=1S/C16H27NO4/c18-14-10-11-15(17(20)21)16(19)12-8-6-4-2-1-3-5-7-9-13(14)16/h13,15,19H,1-12H2
InChIKeyXXJQRTXAOCTZMY-UHFFFAOYSA-N
XLogP3.26
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one?
The IUPAC name of 4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one (CID 544211) is 4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one.
What is the SMILES notation for 4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one?
The canonical SMILES for 4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one is O=C1CCC([N+](=O)[O-])C2(O)CCCCCCCCCCC12.
What is the InChIKey of 4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one?
The InChIKey is XXJQRTXAOCTZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c18-14-10-11-15(17(20)21)16(19)12-8-6-4-2-1-3-5-7-9-13(14)16/h13,15,19H,1-12H2.
What are the key properties of 4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one?
4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one has a molecular weight of 297.39 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one is sourced from PubChem (CID 544211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).