(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate

C15H11Cl2NO5 — CID 9125714

IUPAC(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11Cl2NO5/c1-22-14-11(16)6-10(7-12(14)17)15(19)23-8-9-4-2-3-5-13(9)18(20)21/h2-7H,8H2,1H3
InChIKeyAGWILENYOZCZOW-UHFFFAOYSA-N
MW356.16 g/mol
LogP4.27
Rot. Bonds5

About (2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate

(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate (PubChem CID 9125714) has the molecular formula C15H11Cl2NO5 and a molecular weight of 356.16 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
PubChem CID9125714
Molecular FormulaC15H11Cl2NO5
Molecular Weight356.16 g/mol
Exact Mass355.00
IUPAC Name(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11Cl2NO5/c1-22-14-11(16)6-10(7-12(14)17)15(19)23-8-9-4-2-3-5-13(9)18(20)21/h2-7H,8H2,1H3
InChIKeyAGWILENYOZCZOW-UHFFFAOYSA-N
XLogP4.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 54.27
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 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
(2-chloro-3-nitrophenyl)methyl benzoate
CID 70380096
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 41238319
(2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7649074
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate?
The IUPAC name of (2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate (CID 9125714) is (2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate is COc1c(Cl)cc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate?
The InChIKey is AGWILENYOZCZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO5/c1-22-14-11(16)6-10(7-12(14)17)15(19)23-8-9-4-2-3-5-13(9)18(20)21/h2-7H,8H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate?
(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate has a molecular weight of 356.16 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate is sourced from PubChem (CID 9125714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).