(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate

C15H12BrNO4 — CID 55316012

IUPAC(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCc1ccccc1Br
InChIInChI=1S/C15H12BrNO4/c16-13-7-3-1-6-12(13)10-21-15(18)9-11-5-2-4-8-14(11)17(19)20/h1-8H,9-10H2
InChIKeyNYHGOWVGFUPENG-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.64
Rot. Bonds5

About (2-bromophenyl)methyl 2-(2-nitrophenyl)acetate

(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate (PubChem CID 55316012) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is (2-bromophenyl)methyl 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
PubChem CID55316012
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCc1ccccc1Br
InChIInChI=1S/C15H12BrNO4/c16-13-7-3-1-6-12(13)10-21-15(18)9-11-5-2-4-8-14(11)17(19)20/h1-8H,9-10H2
InChIKeyNYHGOWVGFUPENG-UHFFFAOYSA-N
XLogP3.64
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.64
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 2-phenylacetate
CID 2752985
fluoro 2-(2-nitrophenyl)acetate
CID 174655979
methyl 2-(2-nitrophenyl)acetate
CID 520464
(2-nitrophenyl)methyl carbamate
CID 21490181
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
N-(2-bromophenyl)-2-(2-nitrophenyl)acetamide
CID 885126
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019
9H-fluoren-9-yl 2-(2-nitrophenyl)acetate
CID 7832953

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 2-(2-nitrophenyl)acetate?
The IUPAC name of (2-bromophenyl)methyl 2-(2-nitrophenyl)acetate (CID 55316012) is (2-bromophenyl)methyl 2-(2-nitrophenyl)acetate.
What is the SMILES notation for (2-bromophenyl)methyl 2-(2-nitrophenyl)acetate?
The canonical SMILES for (2-bromophenyl)methyl 2-(2-nitrophenyl)acetate is O=C(Cc1ccccc1[N+](=O)[O-])OCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl 2-(2-nitrophenyl)acetate?
The InChIKey is NYHGOWVGFUPENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c16-13-7-3-1-6-12(13)10-21-15(18)9-11-5-2-4-8-14(11)17(19)20/h1-8H,9-10H2.
What are the key properties of (2-bromophenyl)methyl 2-(2-nitrophenyl)acetate?
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate has a molecular weight of 350.17 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 55316012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).