5-(bromomethyl)-2-cyano-3-nitrobenzoic acid

C9H5BrN2O4 — CID 131617428

IUPAC5-(bromomethyl)-2-cyano-3-nitrobenzoic acid
SMILESN#Cc1c(C(=O)O)cc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5BrN2O4/c10-3-5-1-6(9(13)14)7(4-11)8(2-5)12(15)16/h1-2H,3H2,(H,13,14)
InChIKeyHTOZRVMCKTXGKE-UHFFFAOYSA-N
MW285.05 g/mol
LogP2.06
Rot. Bonds3

About 5-(bromomethyl)-2-cyano-3-nitrobenzoic acid

5-(bromomethyl)-2-cyano-3-nitrobenzoic acid (PubChem CID 131617428) has the molecular formula C9H5BrN2O4 and a molecular weight of 285.05 g/mol. Its IUPAC name is 5-(bromomethyl)-2-cyano-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-(bromomethyl)-2-cyano-3-nitrobenzoic acid
PubChem CID131617428
Molecular FormulaC9H5BrN2O4
Molecular Weight285.05 g/mol
Exact Mass283.94
IUPAC Name5-(bromomethyl)-2-cyano-3-nitrobenzoic acid
SMILESN#Cc1c(C(=O)O)cc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5BrN2O4/c10-3-5-1-6(9(13)14)7(4-11)8(2-5)12(15)16/h1-2H,3H2,(H,13,14)
InChIKeyHTOZRVMCKTXGKE-UHFFFAOYSA-N
XLogP2.06
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.05
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-5-ethyl-3-nitrobenzoic acid
CID 119016246
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243
3-bromo-2-cyano-4-nitrobenzoic acid
CID 131474377
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
3-bromo-5-(chloromethyl)-2-cyanobenzoic acid
CID 130849264
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile
CID 171024602
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
5-(chloromethyl)-2-cyano-4-nitrobenzoic acid
CID 131489469
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-cyano-3-nitrobenzoic acid?
The IUPAC name of 5-(bromomethyl)-2-cyano-3-nitrobenzoic acid (CID 131617428) is 5-(bromomethyl)-2-cyano-3-nitrobenzoic acid.
What is the SMILES notation for 5-(bromomethyl)-2-cyano-3-nitrobenzoic acid?
The canonical SMILES for 5-(bromomethyl)-2-cyano-3-nitrobenzoic acid is N#Cc1c(C(=O)O)cc(CBr)cc1[N+](=O)[O-].
What is the InChIKey of 5-(bromomethyl)-2-cyano-3-nitrobenzoic acid?
The InChIKey is HTOZRVMCKTXGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O4/c10-3-5-1-6(9(13)14)7(4-11)8(2-5)12(15)16/h1-2H,3H2,(H,13,14).
What are the key properties of 5-(bromomethyl)-2-cyano-3-nitrobenzoic acid?
5-(bromomethyl)-2-cyano-3-nitrobenzoic acid has a molecular weight of 285.05 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-cyano-3-nitrobenzoic acid is sourced from PubChem (CID 131617428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).