4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide

C16H15ClN2O3 — CID 14196464

IUPAC4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(N(C(=O)c2ccc(Cl)cc2)[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H15ClN2O3/c1-10-8-11(2)15(12(3)9-10)18(19(21)22)16(20)13-4-6-14(17)7-5-13/h4-9H,1-3H3
InChIKeyJXPOBVIIXDIYPL-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.10
Rot. Bonds3

About 4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide

4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide (PubChem CID 14196464) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide
PubChem CID14196464
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(N(C(=O)c2ccc(Cl)cc2)[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H15ClN2O3/c1-10-8-11(2)15(12(3)9-10)18(19(21)22)16(20)13-4-6-14(17)7-5-13/h4-9H,1-3H3
InChIKeyJXPOBVIIXDIYPL-UHFFFAOYSA-N
XLogP4.10
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide?
The IUPAC name of 4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide (CID 14196464) is 4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide.
What is the SMILES notation for 4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide?
The canonical SMILES for 4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide is Cc1cc(C)c(N(C(=O)c2ccc(Cl)cc2)[N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide?
The InChIKey is JXPOBVIIXDIYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-8-11(2)15(12(3)9-10)18(19(21)22)16(20)13-4-6-14(17)7-5-13/h4-9H,1-3H3.
What are the key properties of 4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide?
4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide has a molecular weight of 318.76 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide is sourced from PubChem (CID 14196464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).