2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid

C12H12N2O4 — CID 114041450

IUPAC2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
SMILESC#CCN(CC(=O)O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c1-3-7-13(8-11(15)16)10-6-4-5-9(2)12(10)14(17)18/h1,4-6H,7-8H2,2H3,(H,15,16)
InChIKeyKSBNCQJQIRQVEU-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.43
Rot. Bonds5

About 2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid

2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid (PubChem CID 114041450) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
PubChem CID114041450
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
SMILESC#CCN(CC(=O)O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c1-3-7-13(8-11(15)16)10-6-4-5-9(2)12(10)14(17)18/h1,4-6H,7-8H2,2H3,(H,15,16)
InChIKeyKSBNCQJQIRQVEU-UHFFFAOYSA-N
XLogP1.43
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.43
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-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 104717385
2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid
CID 114041433
2-(3-chloro-2-nitro-N-propylanilino)acetic acid
CID 104835130
N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide
CID 78971101
2-(3-fluoro-2-nitro-N-propylanilino)acetic acid
CID 61008653
2-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid
CID 79272324
2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79275185
2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
CID 107424848
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306
2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid
CID 113392862
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid?
The IUPAC name of 2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid (CID 114041450) is 2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid.
What is the SMILES notation for 2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid?
The canonical SMILES for 2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid is C#CCN(CC(=O)O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid?
The InChIKey is KSBNCQJQIRQVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-7-13(8-11(15)16)10-6-4-5-9(2)12(10)14(17)18/h1,4-6H,7-8H2,2H3,(H,15,16).
What are the key properties of 2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid?
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid has a molecular weight of 248.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid is sourced from PubChem (CID 114041450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).