(3R,4S)-4-nitro-1-phenylhexan-3-ol

C12H17NO3 — CID 101032365

IUPAC(3R,4S)-4-nitro-1-phenylhexan-3-ol
SMILESCC[C@@H]([C@H](O)CCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H17NO3/c1-2-11(13(15)16)12(14)9-8-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyWBXOUMYMGPQEIT-NWDGAFQWSA-N
MW223.27 g/mol
LogP2.04
Rot. Bonds6

About (3R,4S)-4-nitro-1-phenylhexan-3-ol

(3R,4S)-4-nitro-1-phenylhexan-3-ol (PubChem CID 101032365) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (3R,4S)-4-nitro-1-phenylhexan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-nitro-1-phenylhexan-3-ol
PubChem CID101032365
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(3R,4S)-4-nitro-1-phenylhexan-3-ol
SMILESCC[C@@H]([C@H](O)CCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H17NO3/c1-2-11(13(15)16)12(14)9-8-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyWBXOUMYMGPQEIT-NWDGAFQWSA-N
XLogP2.04
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
4-(aminomethyl)-1-phenylhexan-3-ol
CID 65187755
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one
CID 11042266
(2-nitro-1-phenylmethoxybutoxy)methylbenzene
CID 134937850
4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837
2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole
CID 101392784
2-nitro-4-phenylbutane-1,3-diol
CID 174640463
5-hydroxy-7-phenylheptane-3-sulfinate
CID 174656358
(1R,2R)-1-nitro-1-phenylpentan-2-ol
CID 11543020

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-nitro-1-phenylhexan-3-ol?
The IUPAC name of (3R,4S)-4-nitro-1-phenylhexan-3-ol (CID 101032365) is (3R,4S)-4-nitro-1-phenylhexan-3-ol.
What is the SMILES notation for (3R,4S)-4-nitro-1-phenylhexan-3-ol?
The canonical SMILES for (3R,4S)-4-nitro-1-phenylhexan-3-ol is CC[C@@H]([C@H](O)CCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (3R,4S)-4-nitro-1-phenylhexan-3-ol?
The InChIKey is WBXOUMYMGPQEIT-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-11(13(15)16)12(14)9-8-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of (3R,4S)-4-nitro-1-phenylhexan-3-ol?
(3R,4S)-4-nitro-1-phenylhexan-3-ol has a molecular weight of 223.27 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-nitro-1-phenylhexan-3-ol is sourced from PubChem (CID 101032365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).