(2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol

C15H18N4O4 — CID 98775320

IUPAC(2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESC[C@@H]1CN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c2ccccc2O1
InChIInChI=1S/C15H18N4O4/c1-11-7-17(14-4-2-3-5-15(14)23-11)9-13(20)10-18-8-12(6-16-18)19(21)22/h2-6,8,11,13,20H,7,9-10H2,1H3/t11-,13-/m1/s1
InChIKeyZLLCHMBWSIMHGJ-DGCLKSJQSA-N
MW318.33 g/mol
LogP1.44
Rot. Bonds5

About (2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol

(2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 98775320) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID98775320
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name(2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESC[C@@H]1CN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c2ccccc2O1
InChIInChI=1S/C15H18N4O4/c1-11-7-17(14-4-2-3-5-15(14)23-11)9-13(20)10-18-8-12(6-16-18)19(21)22/h2-6,8,11,13,20H,7,9-10H2,1H3/t11-,13-/m1/s1
InChIKeyZLLCHMBWSIMHGJ-DGCLKSJQSA-N
XLogP1.44
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
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

1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111497101
(2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol
CID 95901109
1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111750633
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488278
1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111496299
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488985
1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol
CID 111476644
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111476128
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 98775320) is (2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol is C[C@@H]1CN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c2ccccc2O1.
What is the InChIKey of (2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is ZLLCHMBWSIMHGJ-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-11-7-17(14-4-2-3-5-15(14)23-11)9-13(20)10-18-8-12(6-16-18)19(21)22/h2-6,8,11,13,20H,7,9-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
(2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 318.33 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 98775320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).