1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol

C17H23NO4 — CID 11822894

IUPAC1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol
SMILESO=[N+]([O-])CC(O)C[C@H]1C=CCC[C@@H]1COCc1ccccc1
InChIInChI=1S/C17H23NO4/c19-17(11-18(20)21)10-15-8-4-5-9-16(15)13-22-12-14-6-2-1-3-7-14/h1-4,6-8,15-17,19H,5,9-13H2/t15-,16-,17?/m1/s1
InChIKeySWRBWURITMOFLP-YNPPLXCJSA-N
MW305.37 g/mol
LogP2.81
Rot. Bonds8

About 1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol

1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol (PubChem CID 11822894) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol
PubChem CID11822894
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol
SMILESO=[N+]([O-])CC(O)C[C@H]1C=CCC[C@@H]1COCc1ccccc1
InChIInChI=1S/C17H23NO4/c19-17(11-18(20)21)10-15-8-4-5-9-16(15)13-22-12-14-6-2-1-3-7-14/h1-4,6-8,15-17,19H,5,9-13H2/t15-,16-,17?/m1/s1
InChIKeySWRBWURITMOFLP-YNPPLXCJSA-N
XLogP2.81
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[(1R,2R)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]ethane-1,2-diol
CID 135038520
[4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene
CID 11091520
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
(1R,3R)-2-(phenylmethoxymethyl)-1,3-dithiolane 1,3-dioxide
CID 15856736
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
2-cyclopent-2-en-1-ylethoxymethylbenzene
CID 86221506
(1R,6S)-6-phenylmethoxycyclohex-2-en-1-ol
CID 11321665
phenylmethoxymethyl nitrate
CID 152715822
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
bis[(2R,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 102597561
2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-ol
CID 57425831
(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 134930284

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol?
The IUPAC name of 1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol (CID 11822894) is 1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol.
What is the SMILES notation for 1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol?
The canonical SMILES for 1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol is O=[N+]([O-])CC(O)C[C@H]1C=CCC[C@@H]1COCc1ccccc1.
What is the InChIKey of 1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol?
The InChIKey is SWRBWURITMOFLP-YNPPLXCJSA-N. The full InChI is InChI=1S/C17H23NO4/c19-17(11-18(20)21)10-15-8-4-5-9-16(15)13-22-12-14-6-2-1-3-7-14/h1-4,6-8,15-17,19H,5,9-13H2/t15-,16-,17?/m1/s1.
What are the key properties of 1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol?
1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol has a molecular weight of 305.37 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol is sourced from PubChem (CID 11822894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).