2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid

C9H5BrN2O4 — CID 118823200

IUPAC2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid
SMILESN#Cc1c(CC(=O)O)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H5BrN2O4/c10-7-2-1-5(3-8(13)14)6(4-11)9(7)12(15)16/h1-2H,3H2,(H,13,14)
InChIKeyRUSLDLUVIFTDIT-UHFFFAOYSA-N
MW285.05 g/mol
LogP1.86
Rot. Bonds3

About 2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid

2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid (PubChem CID 118823200) has the molecular formula C9H5BrN2O4 and a molecular weight of 285.05 g/mol. Its IUPAC name is 2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid
PubChem CID118823200
Molecular FormulaC9H5BrN2O4
Molecular Weight285.05 g/mol
Exact Mass283.94
IUPAC Name2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid
SMILESN#Cc1c(CC(=O)O)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H5BrN2O4/c10-7-2-1-5(3-8(13)14)6(4-11)9(7)12(15)16/h1-2H,3H2,(H,13,14)
InChIKeyRUSLDLUVIFTDIT-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 51
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

methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid
CID 131611730
2-(3-chloro-4-cyano-2-nitrophenyl)acetic acid
CID 131611729
2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
CID 131550866
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
CID 134613987
4-bromo-3-fluoro-2-nitrobenzonitrile
CID 131054278
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936
3-(aminomethyl)-4-bromo-2-nitrobenzonitrile
CID 171014583
2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid
CID 118805494
2-(2,6-dibromo-3-cyanophenyl)acetic acid
CID 130848799
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
methyl 2-(6-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635621

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid (CID 118823200) is 2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid is N#Cc1c(CC(=O)O)ccc(Br)c1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid?
The InChIKey is RUSLDLUVIFTDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O4/c10-7-2-1-5(3-8(13)14)6(4-11)9(7)12(15)16/h1-2H,3H2,(H,13,14).
What are the key properties of 2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid?
2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid has a molecular weight of 285.05 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid is sourced from PubChem (CID 118823200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).