4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile

C21H18N4O4 — CID 45486703

IUPAC4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(CO)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H18N4O4/c1-13-9-16(12-26)10-14(2)20(13)29-19-8-7-18(25(27)28)21(24-19)23-17-5-3-15(11-22)4-6-17/h3-10,26H,12H2,1-2H3,(H,23,24)
InChIKeySMGGFAOXPXKDSI-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.51
Rot. Bonds6

About 4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile

4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile (PubChem CID 45486703) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
PubChem CID45486703
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(CO)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H18N4O4/c1-13-9-16(12-26)10-14(2)20(13)29-19-8-7-18(25(27)28)21(24-19)23-17-5-3-15(11-22)4-6-17/h3-10,26H,12H2,1-2H3,(H,23,24)
InChIKeySMGGFAOXPXKDSI-UHFFFAOYSA-N
XLogP4.51
TPSA121.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile (CID 45486703) is 4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile is Cc1cc(CO)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
The InChIKey is SMGGFAOXPXKDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13-9-16(12-26)10-14(2)20(13)29-19-8-7-18(25(27)28)21(24-19)23-17-5-3-15(11-22)4-6-17/h3-10,26H,12H2,1-2H3,(H,23,24).
What are the key properties of 4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile has a molecular weight of 390.40 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 45486703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).