(2,4,5-triethyl-3-nitrophenyl)methanetriol

C13H19NO5 — CID 21402119

IUPAC(2,4,5-triethyl-3-nitrophenyl)methanetriol
SMILESCCc1cc(C(O)(O)O)c(CC)c([N+](=O)[O-])c1CC
InChIInChI=1S/C13H19NO5/c1-4-8-7-11(13(15,16)17)10(6-3)12(14(18)19)9(8)5-2/h7,15-17H,4-6H2,1-3H3
InChIKeyRCBQERUFVSVSTF-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.37
Rot. Bonds5

About (2,4,5-triethyl-3-nitrophenyl)methanetriol

(2,4,5-triethyl-3-nitrophenyl)methanetriol (PubChem CID 21402119) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2,4,5-triethyl-3-nitrophenyl)methanetriol.

Molecular Properties

Compound Name(2,4,5-triethyl-3-nitrophenyl)methanetriol
PubChem CID21402119
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(2,4,5-triethyl-3-nitrophenyl)methanetriol
SMILESCCc1cc(C(O)(O)O)c(CC)c([N+](=O)[O-])c1CC
InChIInChI=1S/C13H19NO5/c1-4-8-7-11(13(15,16)17)10(6-3)12(14(18)19)9(8)5-2/h7,15-17H,4-6H2,1-3H3
InChIKeyRCBQERUFVSVSTF-UHFFFAOYSA-N
XLogP1.37
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4,6-triethyl-3-nitrobenzamide
CID 87445996
5-bromo-1-ethyl-3-fluoro-2-nitrobenzene
CID 118807869
1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033859
3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 90892793
3-ethyl-6-methyl-2,4-dinitroaniline
CID 12051205
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
1,2,4,5-tetraethyl-3-nitronaphthalene
CID 67738439
5-chloro-3-ethyl-2-nitrobenzoic acid
CID 70415463
acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate
CID 54273590
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91681069
ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134678991

Frequently Asked Questions

What is the IUPAC name of (2,4,5-triethyl-3-nitrophenyl)methanetriol?
The IUPAC name of (2,4,5-triethyl-3-nitrophenyl)methanetriol (CID 21402119) is (2,4,5-triethyl-3-nitrophenyl)methanetriol.
What is the SMILES notation for (2,4,5-triethyl-3-nitrophenyl)methanetriol?
The canonical SMILES for (2,4,5-triethyl-3-nitrophenyl)methanetriol is CCc1cc(C(O)(O)O)c(CC)c([N+](=O)[O-])c1CC.
What is the InChIKey of (2,4,5-triethyl-3-nitrophenyl)methanetriol?
The InChIKey is RCBQERUFVSVSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-4-8-7-11(13(15,16)17)10(6-3)12(14(18)19)9(8)5-2/h7,15-17H,4-6H2,1-3H3.
What are the key properties of (2,4,5-triethyl-3-nitrophenyl)methanetriol?
(2,4,5-triethyl-3-nitrophenyl)methanetriol has a molecular weight of 269.30 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-triethyl-3-nitrophenyl)methanetriol is sourced from PubChem (CID 21402119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).