4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid

C16H16Cl2N4O4 — CID 66934353

IUPAC4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc(NCc2ccc(Cl)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16Cl2N4O4/c17-11-4-3-10(8-12(11)18)9-20-14-6-5-13(22(25)26)16(21-14)19-7-1-2-15(23)24/h3-6,8H,1-2,7,9H2,(H,23,24)(H2,19,20,21)
InChIKeyZMNKJOAIALDSGM-UHFFFAOYSA-N
MW399.23 g/mol
LogP4.19
Rot. Bonds9

About 4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid

4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid (PubChem CID 66934353) has the molecular formula C16H16Cl2N4O4 and a molecular weight of 399.23 g/mol. Its IUPAC name is 4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid
PubChem CID66934353
Molecular FormulaC16H16Cl2N4O4
Molecular Weight399.23 g/mol
Exact Mass398.05
IUPAC Name4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc(NCc2ccc(Cl)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16Cl2N4O4/c17-11-4-3-10(8-12(11)18)9-20-14-6-5-13(22(25)26)16(21-14)19-7-1-2-15(23)24/h3-6,8H,1-2,7,9H2,(H,23,24)(H2,19,20,21)
InChIKeyZMNKJOAIALDSGM-UHFFFAOYSA-N
XLogP4.19
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 54.19
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-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid (CID 66934353) is 4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid is O=C(O)CCCNc1nc(NCc2ccc(Cl)c(Cl)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid?
The InChIKey is ZMNKJOAIALDSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O4/c17-11-4-3-10(8-12(11)18)9-20-14-6-5-13(22(25)26)16(21-14)19-7-1-2-15(23)24/h3-6,8H,1-2,7,9H2,(H,23,24)(H2,19,20,21).
What are the key properties of 4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid?
4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid has a molecular weight of 399.23 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 66934353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).