2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid

C17H16N4O4 — CID 22900432

IUPAC2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
SMILES[C-]#[N+]C1=C(C)/C(=N/c2ccc(N(C)C)cc2)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C17H16N4O4/c1-10-14(18-2)16(24)21(9-13(22)23)17(25)15(10)19-11-5-7-12(8-6-11)20(3)4/h5-8H,9H2,1,3-4H3,(H,22,23)/b19-15-
InChIKeyVJAMPJVQJHUZDM-CYVLTUHYSA-N
MW340.34 g/mol
LogP1.47
Rot. Bonds4

About 2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid

2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid (PubChem CID 22900432) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
PubChem CID22900432
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
SMILES[C-]#[N+]C1=C(C)/C(=N/c2ccc(N(C)C)cc2)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C17H16N4O4/c1-10-14(18-2)16(24)21(9-13(22)23)17(25)15(10)19-11-5-7-12(8-6-11)20(3)4/h5-8H,9H2,1,3-4H3,(H,22,23)/b19-15-
InChIKeyVJAMPJVQJHUZDM-CYVLTUHYSA-N
XLogP1.47
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid (CID 22900432) is 2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid is [C-]#[N+]C1=C(C)/C(=N/c2ccc(N(C)C)cc2)C(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The InChIKey is VJAMPJVQJHUZDM-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-10-14(18-2)16(24)21(9-13(22)23)17(25)15(10)19-11-5-7-12(8-6-11)20(3)4/h5-8H,9H2,1,3-4H3,(H,22,23)/b19-15-.
What are the key properties of 2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid has a molecular weight of 340.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 22900432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).