3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol

C21H17N3O7 — CID 72942325

IUPAC3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(C(O)(CCc2ccccc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H17N3O7/c25-21(16-5-9-18(10-6-16)22(26)27,17-7-11-19(12-8-17)23(28)29)14-13-15-3-1-2-4-20(15)24(30)31/h1-12,25H,13-14H2
InChIKeyUVMRIXDWLDHCSA-UHFFFAOYSA-N
MW423.38 g/mol
LogP4.28
Rot. Bonds8

About 3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol

3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol (PubChem CID 72942325) has the molecular formula C21H17N3O7 and a molecular weight of 423.38 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol
PubChem CID72942325
Molecular FormulaC21H17N3O7
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(C(O)(CCc2ccccc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H17N3O7/c25-21(16-5-9-18(10-6-16)22(26)27,17-7-11-19(12-8-17)23(28)29)14-13-15-3-1-2-4-20(15)24(30)31/h1-12,25H,13-14H2
InChIKeyUVMRIXDWLDHCSA-UHFFFAOYSA-N
XLogP4.28
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.28
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

(2-nitrophenyl)methanol
CID 11923
4-nitro-N'-[2-(2-nitrophenyl)acetyl]benzohydrazide
CID 3388381
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CID 83147925
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
methanol;(2-nitrophenyl)methanol
CID 70046885
N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide
CID 174689018
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
3-(2-nitrophenyl)propan-1-amine
CID 15715793
1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
CID 160970428
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789
3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
CID 106175866
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol?
The IUPAC name of 3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol (CID 72942325) is 3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol.
What is the SMILES notation for 3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol?
The canonical SMILES for 3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol is O=[N+]([O-])c1ccc(C(O)(CCc2ccccc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol?
The InChIKey is UVMRIXDWLDHCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O7/c25-21(16-5-9-18(10-6-16)22(26)27,17-7-11-19(12-8-17)23(28)29)14-13-15-3-1-2-4-20(15)24(30)31/h1-12,25H,13-14H2.
What are the key properties of 3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol?
3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol has a molecular weight of 423.38 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-1,1-bis(4-nitrophenyl)propan-1-ol is sourced from PubChem (CID 72942325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).