4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid

C12H16N2O6 — CID 154627504

IUPAC4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid
SMILESCOc1cc(CO)c([N+](=O)[O-])cc1NCCCC(=O)O
InChIInChI=1S/C12H16N2O6/c1-20-11-5-8(7-15)10(14(18)19)6-9(11)13-4-2-3-12(16)17/h5-6,13,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyWGFNIYPLKVIPIG-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.37
Rot. Bonds8

About 4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid

4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid (PubChem CID 154627504) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid
PubChem CID154627504
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid
SMILESCOc1cc(CO)c([N+](=O)[O-])cc1NCCCC(=O)O
InChIInChI=1S/C12H16N2O6/c1-20-11-5-8(7-15)10(14(18)19)6-9(11)13-4-2-3-12(16)17/h5-6,13,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyWGFNIYPLKVIPIG-UHFFFAOYSA-N
XLogP1.37
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid?
The IUPAC name of 4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid (CID 154627504) is 4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid.
What is the SMILES notation for 4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid?
The canonical SMILES for 4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid is COc1cc(CO)c([N+](=O)[O-])cc1NCCCC(=O)O.
What is the InChIKey of 4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid?
The InChIKey is WGFNIYPLKVIPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-20-11-5-8(7-15)10(14(18)19)6-9(11)13-4-2-3-12(16)17/h5-6,13,15H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid?
4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid has a molecular weight of 284.27 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid is sourced from PubChem (CID 154627504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).