(3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate

C16H14ClNO5 — CID 17360209

IUPAC(3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate
SMILESCCOc1ccc(Cl)cc1C(=O)Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H14ClNO5/c1-3-22-15-7-4-11(17)9-13(15)16(19)23-12-5-6-14(18(20)21)10(2)8-12/h4-9H,3H2,1-2H3
InChIKeyHVJVQWASJDQGPD-UHFFFAOYSA-N
MW335.74 g/mol
LogP4.17
Rot. Bonds5

About (3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate

(3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate (PubChem CID 17360209) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate
PubChem CID17360209
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name(3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate
SMILESCCOc1ccc(Cl)cc1C(=O)Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H14ClNO5/c1-3-22-15-7-4-11(17)9-13(15)16(19)23-12-5-6-14(18(20)21)10(2)8-12/h4-9H,3H2,1-2H3
InChIKeyHVJVQWASJDQGPD-UHFFFAOYSA-N
XLogP4.17
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 54.17
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate
CID 55414464
N-(5-chloro-2-methoxyphenyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406923
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615
5-chloro-N-(4-ethoxy-3-methoxyphenyl)-2-nitrobenzamide
CID 8530810
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methoxybenzamide
CID 2933842
(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate
CID 18922296
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
(3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate
CID 55371809
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene
CID 125116419

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate?
The IUPAC name of (3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate (CID 17360209) is (3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate?
The canonical SMILES for (3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate is CCOc1ccc(Cl)cc1C(=O)Oc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of (3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate?
The InChIKey is HVJVQWASJDQGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5/c1-3-22-15-7-4-11(17)9-13(15)16(19)23-12-5-6-14(18(20)21)10(2)8-12/h4-9H,3H2,1-2H3.
What are the key properties of (3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate?
(3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate has a molecular weight of 335.74 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate is sourced from PubChem (CID 17360209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).