(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate

C14H8BrN3O8 — CID 126189108

IUPAC(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8BrN3O8/c15-13-11(17(22)23)5-9(6-12(13)18(24)25)14(19)26-7-8-3-1-2-4-10(8)16(20)21/h1-6H,7H2
InChIKeyPEMYAVWCSOLQFJ-UHFFFAOYSA-N
MW426.14 g/mol
LogP3.53
Rot. Bonds6

About (2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate

(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate (PubChem CID 126189108) has the molecular formula C14H8BrN3O8 and a molecular weight of 426.14 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
PubChem CID126189108
Molecular FormulaC14H8BrN3O8
Molecular Weight426.14 g/mol
Exact Mass424.95
IUPAC Name(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8BrN3O8/c15-13-11(17(22)23)5-9(6-12(13)18(24)25)14(19)26-7-8-3-1-2-4-10(8)16(20)21/h1-6H,7H2
InChIKeyPEMYAVWCSOLQFJ-UHFFFAOYSA-N
XLogP3.53
TPSA155.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.14
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3,5-dichloro-4-methoxybenzoate
CID 9125714
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
CID 63118911
(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 41238319
(2-chloro-3-nitrophenyl)methyl benzoate
CID 70380096

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate?
The IUPAC name of (2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate (CID 126189108) is (2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate is O=C(OCc1ccccc1[N+](=O)[O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate?
The InChIKey is PEMYAVWCSOLQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O8/c15-13-11(17(22)23)5-9(6-12(13)18(24)25)14(19)26-7-8-3-1-2-4-10(8)16(20)21/h1-6H,7H2.
What are the key properties of (2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate?
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate has a molecular weight of 426.14 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate is sourced from PubChem (CID 126189108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).