2-(3-methyl-5-nitroanilino)pent-4-ynoic acid

C12H12N2O4 — CID 112648679

IUPAC2-(3-methyl-5-nitroanilino)pent-4-ynoic acid
SMILESC#CCC(Nc1cc(C)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-3-4-11(12(15)16)13-9-5-8(2)6-10(7-9)14(17)18/h1,5-7,11,13H,4H2,2H3,(H,15,16)
InChIKeyNPJHJZPOIZFFJK-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.79
Rot. Bonds5

About 2-(3-methyl-5-nitroanilino)pent-4-ynoic acid

2-(3-methyl-5-nitroanilino)pent-4-ynoic acid (PubChem CID 112648679) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(3-methyl-5-nitroanilino)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(3-methyl-5-nitroanilino)pent-4-ynoic acid
PubChem CID112648679
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(3-methyl-5-nitroanilino)pent-4-ynoic acid
SMILESC#CCC(Nc1cc(C)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-3-4-11(12(15)16)13-9-5-8(2)6-10(7-9)14(17)18/h1,5-7,11,13H,4H2,2H3,(H,15,16)
InChIKeyNPJHJZPOIZFFJK-UHFFFAOYSA-N
XLogP1.79
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
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-methyl-5-nitroanilino)pent-4-enoic acid
CID 112648680
3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
CID 112649252
2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid
CID 83269466
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121
3-methyl-2-(3-methyl-5-nitroanilino)butanamide
CID 106345871
N-hex-5-ynyl-3-methyl-5-nitroaniline
CID 106214476
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
N-ethyl-N-methyl-2-(3-methyl-5-nitroanilino)propanamide
CID 103111339
4-(3-methyl-5-nitroanilino)benzoic acid
CID 115981002
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
2-(5-cyano-2-nitroanilino)pent-4-ynoic acid
CID 104713069

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitroanilino)pent-4-ynoic acid?
The IUPAC name of 2-(3-methyl-5-nitroanilino)pent-4-ynoic acid (CID 112648679) is 2-(3-methyl-5-nitroanilino)pent-4-ynoic acid.
What is the SMILES notation for 2-(3-methyl-5-nitroanilino)pent-4-ynoic acid?
The canonical SMILES for 2-(3-methyl-5-nitroanilino)pent-4-ynoic acid is C#CCC(Nc1cc(C)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-(3-methyl-5-nitroanilino)pent-4-ynoic acid?
The InChIKey is NPJHJZPOIZFFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-4-11(12(15)16)13-9-5-8(2)6-10(7-9)14(17)18/h1,5-7,11,13H,4H2,2H3,(H,15,16).
What are the key properties of 2-(3-methyl-5-nitroanilino)pent-4-ynoic acid?
2-(3-methyl-5-nitroanilino)pent-4-ynoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitroanilino)pent-4-ynoic acid is sourced from PubChem (CID 112648679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).