(2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate

C13H7Cl3N2O4 — CID 7649074

IUPAC(2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H7Cl3N2O4/c14-8-5-17-12(11(16)10(8)15)13(19)22-6-7-3-1-2-4-9(7)18(20)21/h1-5H,6H2
InChIKeyFEPKTTWAEUWMHJ-UHFFFAOYSA-N
MW361.57 g/mol
LogP4.31
Rot. Bonds4

About (2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate

(2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 7649074) has the molecular formula C13H7Cl3N2O4 and a molecular weight of 361.57 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate
PubChem CID7649074
Molecular FormulaC13H7Cl3N2O4
Molecular Weight361.57 g/mol
Exact Mass359.95
IUPAC Name(2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H7Cl3N2O4/c14-8-5-17-12(11(16)10(8)15)13(19)22-6-7-3-1-2-4-9(7)18(20)21/h1-5H,6H2
InChIKeyFEPKTTWAEUWMHJ-UHFFFAOYSA-N
XLogP4.31
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 54.31
H-Bond Donors ≤ 50
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'}

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Related Compounds

(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
(2-nitrophenyl)methyl carbamate
CID 21490181
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125714
(2-chloro-3-nitrophenyl)methyl benzoate
CID 70380096
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate (CID 7649074) is (2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate is O=C(OCc1ccccc1[N+](=O)[O-])c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of (2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is FEPKTTWAEUWMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2O4/c14-8-5-17-12(11(16)10(8)15)13(19)22-6-7-3-1-2-4-9(7)18(20)21/h1-5H,6H2.
What are the key properties of (2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate?
(2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 361.57 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7649074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).