(2-chloro-4-nitrophenyl)methyl 2-iodobenzoate

C14H9ClINO4 — CID 2977171

IUPAC(2-chloro-4-nitrophenyl)methyl 2-iodobenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1I
InChIInChI=1S/C14H9ClINO4/c15-12-7-10(17(19)20)6-5-9(12)8-21-14(18)11-3-1-2-4-13(11)16/h1-7H,8H2
InChIKeyCVGOQYAEUFUKQG-UHFFFAOYSA-N
MW417.59 g/mol
LogP4.21
Rot. Bonds4

About (2-chloro-4-nitrophenyl)methyl 2-iodobenzoate

(2-chloro-4-nitrophenyl)methyl 2-iodobenzoate (PubChem CID 2977171) has the molecular formula C14H9ClINO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)methyl 2-iodobenzoate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)methyl 2-iodobenzoate
PubChem CID2977171
Molecular FormulaC14H9ClINO4
Molecular Weight417.59 g/mol
Exact Mass416.93
IUPAC Name(2-chloro-4-nitrophenyl)methyl 2-iodobenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1I
InChIInChI=1S/C14H9ClINO4/c15-12-7-10(17(19)20)6-5-9(12)8-21-14(18)11-3-1-2-4-13(11)16/h1-7H,8H2
InChIKeyCVGOQYAEUFUKQG-UHFFFAOYSA-N
XLogP4.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chloro-4-nitrophenyl)methyl 2-iodobenzoate 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

(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
CID 2976868
(2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 2977425
(2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate
CID 2978048
(3,4-dichlorophenyl)methyl 2-iodobenzoate
CID 9291865
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(2-bromophenyl)methyl 2-bromo-5-nitrobenzoate
CID 78917092
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401
2-[(2-chloro-4-nitrophenyl)methoxy]ethanamine
CID 62343808
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)methyl 2-iodobenzoate?
The IUPAC name of (2-chloro-4-nitrophenyl)methyl 2-iodobenzoate (CID 2977171) is (2-chloro-4-nitrophenyl)methyl 2-iodobenzoate.
What is the SMILES notation for (2-chloro-4-nitrophenyl)methyl 2-iodobenzoate?
The canonical SMILES for (2-chloro-4-nitrophenyl)methyl 2-iodobenzoate is O=C(OCc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1I.
What is the InChIKey of (2-chloro-4-nitrophenyl)methyl 2-iodobenzoate?
The InChIKey is CVGOQYAEUFUKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClINO4/c15-12-7-10(17(19)20)6-5-9(12)8-21-14(18)11-3-1-2-4-13(11)16/h1-7H,8H2.
What are the key properties of (2-chloro-4-nitrophenyl)methyl 2-iodobenzoate?
(2-chloro-4-nitrophenyl)methyl 2-iodobenzoate has a molecular weight of 417.59 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)methyl 2-iodobenzoate is sourced from PubChem (CID 2977171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).