2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid

C12H9BrN2O5 — CID 79273777

IUPAC2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN2O5/c1-2-5-14(7-11(16)17)12(18)8-3-4-9(13)10(6-8)15(19)20/h1,3-4,6H,5,7H2,(H,16,17)
InChIKeyKNILJSUMBRPWBQ-UHFFFAOYSA-N
MW341.12 g/mol
LogP1.52
Rot. Bonds5

About 2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid

2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid (PubChem CID 79273777) has the molecular formula C12H9BrN2O5 and a molecular weight of 341.12 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
PubChem CID79273777
Molecular FormulaC12H9BrN2O5
Molecular Weight341.12 g/mol
Exact Mass339.97
IUPAC Name2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN2O5/c1-2-5-14(7-11(16)17)12(18)8-3-4-9(13)10(6-8)15(19)20/h1,3-4,6H,5,7H2,(H,16,17)
InChIKeyKNILJSUMBRPWBQ-UHFFFAOYSA-N
XLogP1.52
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 51.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide
CID 134117537
2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
CID 107971562
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 115968403
1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896011
2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid
CID 112750881
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79273984
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981
2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79275282

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid (CID 79273777) is 2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid?
The InChIKey is KNILJSUMBRPWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O5/c1-2-5-14(7-11(16)17)12(18)8-3-4-9(13)10(6-8)15(19)20/h1,3-4,6H,5,7H2,(H,16,17).
What are the key properties of 2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid?
2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid has a molecular weight of 341.12 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).