2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid

C11H15N3O4 — CID 62818391

IUPAC2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid
SMILESCCN(c1ccncc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-4-13(11(2,3)10(15)16)8-5-6-12-7-9(8)14(17)18/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyMXNAQONNRXDQQV-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.68
Rot. Bonds5

About 2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid

2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid (PubChem CID 62818391) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid
PubChem CID62818391
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid
SMILESCCN(c1ccncc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-4-13(11(2,3)10(15)16)8-5-6-12-7-9(8)14(17)18/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyMXNAQONNRXDQQV-UHFFFAOYSA-N
XLogP1.68
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.68
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

2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123500
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid
CID 114996940
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629
2-[ethyl-(6-nitro-3-pyridinyl)amino]-2-methylpropanoic acid
CID 62818388
2-[ethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 55124080
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
CID 55123358
2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 63064145
2-[2-hydroxyethyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 61234932
2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid
CID 82813527

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid (CID 62818391) is 2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid is CCN(c1ccncc1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid?
The InChIKey is MXNAQONNRXDQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-4-13(11(2,3)10(15)16)8-5-6-12-7-9(8)14(17)18/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid?
2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid has a molecular weight of 253.26 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62818391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).