2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid

C12H14BrN3O4 — CID 104507417

IUPAC2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid
SMILESCc1c([N+](=O)[O-])cnc(N(CC(=O)O)CC2CC2)c1Br
InChIInChI=1S/C12H14BrN3O4/c1-7-9(16(19)20)4-14-12(11(7)13)15(6-10(17)18)5-8-2-3-8/h4,8H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyKFUJIZOKBSTUEH-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.36
Rot. Bonds6

About 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid (PubChem CID 104507417) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid
PubChem CID104507417
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid
SMILESCc1c([N+](=O)[O-])cnc(N(CC(=O)O)CC2CC2)c1Br
InChIInChI=1S/C12H14BrN3O4/c1-7-9(16(19)20)4-14-12(11(7)13)15(6-10(17)18)5-8-2-3-8/h4,8H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyKFUJIZOKBSTUEH-UHFFFAOYSA-N
XLogP2.36
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-bromo-N-ethyl-4-methyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 104508284
2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid
CID 43656320
2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 43656324
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 113420599
2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 43656323
2-[cyclopropylmethyl(ethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114046781
2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid
CID 66078529
2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
CID 43656380
3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine
CID 104508226
2-[(5-chloro-2-methoxypyrimidin-4-yl)-(cyclopropylmethyl)amino]acetic acid
CID 80758602
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061191

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid (CID 104507417) is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid is Cc1c([N+](=O)[O-])cnc(N(CC(=O)O)CC2CC2)c1Br.
What is the InChIKey of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is KFUJIZOKBSTUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-7-9(16(19)20)4-14-12(11(7)13)15(6-10(17)18)5-8-2-3-8/h4,8H,2-3,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid?
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 344.17 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 104507417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).