methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate

C13H8F3NO5 — CID 142755009

IUPACmethyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c2ccc(C(F)(F)F)cc2c1O
InChIInChI=1S/C13H8F3NO5/c1-22-12(19)9-5-10(17(20)21)7-3-2-6(13(14,15)16)4-8(7)11(9)18/h2-5,18H,1H3
InChIKeyJBVACCMIIMXYOF-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.26
Rot. Bonds2

About methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate

methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate (PubChem CID 142755009) has the molecular formula C13H8F3NO5 and a molecular weight of 315.20 g/mol. Its IUPAC name is methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate
PubChem CID142755009
Molecular FormulaC13H8F3NO5
Molecular Weight315.20 g/mol
Exact Mass315.04
IUPAC Namemethyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c2ccc(C(F)(F)F)cc2c1O
InChIInChI=1S/C13H8F3NO5/c1-22-12(19)9-5-10(17(20)21)7-3-2-6(13(14,15)16)4-8(7)11(9)18/h2-5,18H,1H3
InChIKeyJBVACCMIIMXYOF-UHFFFAOYSA-N
XLogP3.26
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374
methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
CID 23046767
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate (CID 142755009) is methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate is COC(=O)c1cc([N+](=O)[O-])c2ccc(C(F)(F)F)cc2c1O.
What is the InChIKey of methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate?
The InChIKey is JBVACCMIIMXYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO5/c1-22-12(19)9-5-10(17(20)21)7-3-2-6(13(14,15)16)4-8(7)11(9)18/h2-5,18H,1H3.
What are the key properties of methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate?
methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate has a molecular weight of 315.20 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate is sourced from PubChem (CID 142755009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).