(2-chloro-3-nitrophenyl)methyl benzoate

C14H10ClNO4 — CID 70380096

IUPAC(2-chloro-3-nitrophenyl)methyl benzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1Cl)c1ccccc1
InChIInChI=1S/C14H10ClNO4/c15-13-11(7-4-8-12(13)16(18)19)9-20-14(17)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyLOMAROXXMMYZFL-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.61
Rot. Bonds4

About (2-chloro-3-nitrophenyl)methyl benzoate

(2-chloro-3-nitrophenyl)methyl benzoate (PubChem CID 70380096) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is (2-chloro-3-nitrophenyl)methyl benzoate.

Molecular Properties

Compound Name(2-chloro-3-nitrophenyl)methyl benzoate
PubChem CID70380096
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name(2-chloro-3-nitrophenyl)methyl benzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1Cl)c1ccccc1
InChIInChI=1S/C14H10ClNO4/c15-13-11(7-4-8-12(13)16(18)19)9-20-14(17)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyLOMAROXXMMYZFL-UHFFFAOYSA-N
XLogP3.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.61
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 3,4-dichlorobenzoate
CID 7864693
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125714
(4-amino-2-fluoro-5-nitrophenyl)methyl benzoate
CID 174634047
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid
CID 18622058
(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 41238319
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
(2-nitrophenyl)methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7649074

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitrophenyl)methyl benzoate?
The IUPAC name of (2-chloro-3-nitrophenyl)methyl benzoate (CID 70380096) is (2-chloro-3-nitrophenyl)methyl benzoate.
What is the SMILES notation for (2-chloro-3-nitrophenyl)methyl benzoate?
The canonical SMILES for (2-chloro-3-nitrophenyl)methyl benzoate is O=C(OCc1cccc([N+](=O)[O-])c1Cl)c1ccccc1.
What is the InChIKey of (2-chloro-3-nitrophenyl)methyl benzoate?
The InChIKey is LOMAROXXMMYZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4/c15-13-11(7-4-8-12(13)16(18)19)9-20-14(17)10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of (2-chloro-3-nitrophenyl)methyl benzoate?
(2-chloro-3-nitrophenyl)methyl benzoate has a molecular weight of 291.69 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-nitrophenyl)methyl benzoate is sourced from PubChem (CID 70380096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).