4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid

C20H18BrN3O6 — CID 159894675

IUPAC4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid
SMILESNC=O.O=C(O)c1ccc(-c2cnc[nH]2)cc1.O=C(O)c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C10H8N2O2.C9H7BrO3.CH3NO/c13-10(14)8-3-1-7(2-4-8)9-5-11-6-12-9;10-5-8(11)6-1-3-7(4-2-6)9(12)13;2-1-3/h1-6H,(H,11,12)(H,13,14);1-4H,5H2,(H,12,13);1H,(H2,2,3)
InChIKeyNVEPBYGARQOPFD-UHFFFAOYSA-N
MW476.28 g/mol
LogP2.84
Rot. Bonds5

About 4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid

4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid (PubChem CID 159894675) has the molecular formula C20H18BrN3O6 and a molecular weight of 476.28 g/mol. Its IUPAC name is 4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid
PubChem CID159894675
Molecular FormulaC20H18BrN3O6
Molecular Weight476.28 g/mol
Exact Mass475.04
IUPAC Name4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid
SMILESNC=O.O=C(O)c1ccc(-c2cnc[nH]2)cc1.O=C(O)c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C10H8N2O2.C9H7BrO3.CH3NO/c13-10(14)8-3-1-7(2-4-8)9-5-11-6-12-9;10-5-8(11)6-1-3-7(4-2-6)9(12)13;2-1-3/h1-6H,(H,11,12)(H,13,14);1-4H,5H2,(H,12,13);1H,(H2,2,3)
InChIKeyNVEPBYGARQOPFD-UHFFFAOYSA-N
XLogP2.84
TPSA163.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid?
The IUPAC name of 4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid (CID 159894675) is 4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid.
What is the SMILES notation for 4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid?
The canonical SMILES for 4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid is NC=O.O=C(O)c1ccc(-c2cnc[nH]2)cc1.O=C(O)c1ccc(C(=O)CBr)cc1.
What is the InChIKey of 4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid?
The InChIKey is NVEPBYGARQOPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.C9H7BrO3.CH3NO/c13-10(14)8-3-1-7(2-4-8)9-5-11-6-12-9;10-5-8(11)6-1-3-7(4-2-6)9(12)13;2-1-3/h1-6H,(H,11,12)(H,13,14);1-4H,5H2,(H,12,13);1H,(H2,2,3).
What are the key properties of 4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid?
4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid has a molecular weight of 476.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid is sourced from PubChem (CID 159894675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).