3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol

C17H18N2O8 — CID 71407886

IUPAC3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol
SMILESC[C@H](CO)OCc1ccccc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14O2.C7H4N2O6/c1-9(7-11)12-8-10-5-3-2-4-6-10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2-6,9,11H,7-8H2,1H3;1-3H,(H,10,11)/t9-;/m1./s1
InChIKeyLQNKNIZHWCTBQX-SBSPUUFOSA-N
MW378.34 g/mol
LogP2.79
Rot. Bonds7

About 3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol

3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol (PubChem CID 71407886) has the molecular formula C17H18N2O8 and a molecular weight of 378.34 g/mol. Its IUPAC name is 3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol.

Molecular Properties

Compound Name3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol
PubChem CID71407886
Molecular FormulaC17H18N2O8
Molecular Weight378.34 g/mol
Exact Mass378.11
IUPAC Name3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol
SMILESC[C@H](CO)OCc1ccccc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14O2.C7H4N2O6/c1-9(7-11)12-8-10-5-3-2-4-6-10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2-6,9,11H,7-8H2,1H3;1-3H,(H,10,11)/t9-;/m1./s1
InChIKeyLQNKNIZHWCTBQX-SBSPUUFOSA-N
XLogP2.79
TPSA153.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid
CID 119182962
2-[2-[2-(2-phenylmethoxypropoxy)propoxy]propoxy]propan-1-ol
CID 139744930
[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 158058432
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole
CID 139057652
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
2-[(4-nitrophenyl)methoxy]-2-phenylethanol
CID 70261241
methane;[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 163761543
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
CID 563554
(4S)-4-phenylmethoxypentan-2-one
CID 13214355

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol?
The IUPAC name of 3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol (CID 71407886) is 3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol.
What is the SMILES notation for 3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol?
The canonical SMILES for 3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol is C[C@H](CO)OCc1ccccc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol?
The InChIKey is LQNKNIZHWCTBQX-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H14O2.C7H4N2O6/c1-9(7-11)12-8-10-5-3-2-4-6-10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2-6,9,11H,7-8H2,1H3;1-3H,(H,10,11)/t9-;/m1./s1.
What are the key properties of 3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol?
3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol has a molecular weight of 378.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol is sourced from PubChem (CID 71407886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).