(2,4,5-trinitrophenyl)methanol

C7H5N3O7 — CID 53422846

IUPAC(2,4,5-trinitrophenyl)methanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1CO
InChIInChI=1S/C7H5N3O7/c11-3-4-1-6(9(14)15)7(10(16)17)2-5(4)8(12)13/h1-2,11H,3H2
InChIKeyBPNHTEMKNUBRFW-UHFFFAOYSA-N
MW243.13 g/mol
LogP0.90
Rot. Bonds4

About (2,4,5-trinitrophenyl)methanol

(2,4,5-trinitrophenyl)methanol (PubChem CID 53422846) has the molecular formula C7H5N3O7 and a molecular weight of 243.13 g/mol. Its IUPAC name is (2,4,5-trinitrophenyl)methanol.

Molecular Properties

Compound Name(2,4,5-trinitrophenyl)methanol
PubChem CID53422846
Molecular FormulaC7H5N3O7
Molecular Weight243.13 g/mol
Exact Mass243.01
IUPAC Name(2,4,5-trinitrophenyl)methanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1CO
InChIInChI=1S/C7H5N3O7/c11-3-4-1-6(9(14)15)7(10(16)17)2-5(4)8(12)13/h1-2,11H,3H2
InChIKeyBPNHTEMKNUBRFW-UHFFFAOYSA-N
XLogP0.90
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 50.90
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

[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
(3-nitronaphthalen-2-yl)methanol
CID 4076989
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
(4-bromo-5-chloro-2-nitrophenyl)methanol
CID 131289970
(5-chloro-4-iodo-2-nitrophenyl)methanol
CID 171007120
[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
(2-nitrophenyl)methanol
CID 11923
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
[4-(deuteriomethyl)-2-nitrophenyl]methanol
CID 58232059
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trinitrophenyl)methanol?
The IUPAC name of (2,4,5-trinitrophenyl)methanol (CID 53422846) is (2,4,5-trinitrophenyl)methanol.
What is the SMILES notation for (2,4,5-trinitrophenyl)methanol?
The canonical SMILES for (2,4,5-trinitrophenyl)methanol is O=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1CO.
What is the InChIKey of (2,4,5-trinitrophenyl)methanol?
The InChIKey is BPNHTEMKNUBRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O7/c11-3-4-1-6(9(14)15)7(10(16)17)2-5(4)8(12)13/h1-2,11H,3H2.
What are the key properties of (2,4,5-trinitrophenyl)methanol?
(2,4,5-trinitrophenyl)methanol has a molecular weight of 243.13 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trinitrophenyl)methanol is sourced from PubChem (CID 53422846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).