N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide

C16H21ClN2O3 — CID 13255832

IUPACN-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide
SMILESC=C(CCCCCCC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21ClN2O3/c1-3-4-5-6-7-8-12(2)16(20)18-13-9-10-14(17)15(11-13)19(21)22/h9-11H,2-8H2,1H3,(H,18,20)
InChIKeyZOLGYUIOZOSKLE-UHFFFAOYSA-N
MW324.81 g/mol
LogP5.10
Rot. Bonds9

About N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide

N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide (PubChem CID 13255832) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide
PubChem CID13255832
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide
SMILESC=C(CCCCCCC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21ClN2O3/c1-3-4-5-6-7-8-12(2)16(20)18-13-9-10-14(17)15(11-13)19(21)22/h9-11H,2-8H2,1H3,(H,18,20)
InChIKeyZOLGYUIOZOSKLE-UHFFFAOYSA-N
XLogP5.10
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.81
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide (CID 13255832) is N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide is C=C(CCCCCCC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide?
The InChIKey is ZOLGYUIOZOSKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-3-4-5-6-7-8-12(2)16(20)18-13-9-10-14(17)15(11-13)19(21)22/h9-11H,2-8H2,1H3,(H,18,20).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide?
N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide has a molecular weight of 324.81 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-methylidenenonanamide is sourced from PubChem (CID 13255832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).