4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide

C16H13N3O4 — CID 51106331

IUPAC4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(Oc2ccc(C#N)cc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4/c1-10-7-11(9-17)3-5-14(10)23-15-6-4-12(16(20)18-2)8-13(15)19(21)22/h3-8H,1-2H3,(H,18,20)
InChIKeyQHSDUAZLXUKDPV-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.93
Rot. Bonds4

About 4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide

4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide (PubChem CID 51106331) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide
PubChem CID51106331
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(Oc2ccc(C#N)cc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4/c1-10-7-11(9-17)3-5-14(10)23-15-6-4-12(16(20)18-2)8-13(15)19(21)22/h3-8H,1-2H3,(H,18,20)
InChIKeyQHSDUAZLXUKDPV-UHFFFAOYSA-N
XLogP2.93
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.93
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

4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide
CID 133376887
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
CID 107107540
3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile
CID 52848180
4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
CID 51892162
methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate
CID 139467133
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
CID 82999537
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
CID 63180886
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671
4-(azetidin-3-yloxy)-N-methyl-3-nitrobenzamide
CID 82999612
4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
CID 107656653

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide (CID 51106331) is 4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(Oc2ccc(C#N)cc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide?
The InChIKey is QHSDUAZLXUKDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-10-7-11(9-17)3-5-14(10)23-15-6-4-12(16(20)18-2)8-13(15)19(21)22/h3-8H,1-2H3,(H,18,20).
What are the key properties of 4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide?
4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide has a molecular weight of 311.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 51106331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).