2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid

C12H11BrN2O4 — CID 114382089

IUPAC2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11BrN2O4/c1-2-5-14(8-12(16)17)7-9-3-4-10(13)6-11(9)15(18)19/h1,3-4,6H,5,7-8H2,(H,16,17)
InChIKeyOEDRXEORHUSJML-UHFFFAOYSA-N
MW327.13 g/mol
LogP1.88
Rot. Bonds6

About 2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid

2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 114382089) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
PubChem CID114382089
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11BrN2O4/c1-2-5-14(8-12(16)17)7-9-3-4-10(13)6-11(9)15(18)19/h1,3-4,6H,5,7-8H2,(H,16,17)
InChIKeyOEDRXEORHUSJML-UHFFFAOYSA-N
XLogP1.88
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 51.88
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-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283008
2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283516
2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79272775
1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 114382521
methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate
CID 114382467
3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 114382042
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
CID 114380683
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
CID 79273777
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284823

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid (CID 114382089) is 2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is OEDRXEORHUSJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-2-5-14(8-12(16)17)7-9-3-4-10(13)6-11(9)15(18)19/h1,3-4,6H,5,7-8H2,(H,16,17).
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid?
2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 327.13 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 114382089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).