(2-nitrophenyl)methyl 3,4-dichlorobenzoate

C14H9Cl2NO4 — CID 7864693

IUPAC(2-nitrophenyl)methyl 3,4-dichlorobenzoate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2NO4/c15-11-6-5-9(7-12(11)16)14(18)21-8-10-3-1-2-4-13(10)17(19)20/h1-7H,8H2
InChIKeyIASSXLDHLMPCKP-UHFFFAOYSA-N
MW326.14 g/mol
LogP4.26
Rot. Bonds4

About (2-nitrophenyl)methyl 3,4-dichlorobenzoate

(2-nitrophenyl)methyl 3,4-dichlorobenzoate (PubChem CID 7864693) has the molecular formula C14H9Cl2NO4 and a molecular weight of 326.14 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 3,4-dichlorobenzoate
PubChem CID7864693
Molecular FormulaC14H9Cl2NO4
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Name(2-nitrophenyl)methyl 3,4-dichlorobenzoate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2NO4/c15-11-6-5-9(7-12(11)16)14(18)21-8-10-3-1-2-4-13(10)17(19)20/h1-7H,8H2
InChIKeyIASSXLDHLMPCKP-UHFFFAOYSA-N
XLogP4.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chlorobenzoate
CID 7838586
(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125714
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
(2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7649074
(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-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
CID 63118911
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 41238319

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 3,4-dichlorobenzoate?
The IUPAC name of (2-nitrophenyl)methyl 3,4-dichlorobenzoate (CID 7864693) is (2-nitrophenyl)methyl 3,4-dichlorobenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 3,4-dichlorobenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 3,4-dichlorobenzoate is O=C(OCc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2-nitrophenyl)methyl 3,4-dichlorobenzoate?
The InChIKey is IASSXLDHLMPCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c15-11-6-5-9(7-12(11)16)14(18)21-8-10-3-1-2-4-13(10)17(19)20/h1-7H,8H2.
What are the key properties of (2-nitrophenyl)methyl 3,4-dichlorobenzoate?
(2-nitrophenyl)methyl 3,4-dichlorobenzoate has a molecular weight of 326.14 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 3,4-dichlorobenzoate is sourced from PubChem (CID 7864693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).