N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide

C14H9Cl2N3O3 — CID 5332275

IUPACN-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl2N3O3/c15-11-5-4-10(13(16)7-11)8-17-18-14(20)9-2-1-3-12(6-9)19(21)22/h1-8H,(H,18,20)/b17-8+
InChIKeyKWIKGAAXPCUUIH-CAOOACKPSA-N
MW338.15 g/mol
LogP3.67
Rot. Bonds4

About N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 5332275) has the molecular formula C14H9Cl2N3O3 and a molecular weight of 338.15 g/mol. Its IUPAC name is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide
PubChem CID5332275
Molecular FormulaC14H9Cl2N3O3
Molecular Weight338.15 g/mol
Exact Mass337.00
IUPAC NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl2N3O3/c15-11-5-4-10(13(16)7-11)8-17-18-14(20)9-2-1-3-12(6-9)19(21)22/h1-8H,(H,18,20)/b17-8+
InChIKeyKWIKGAAXPCUUIH-CAOOACKPSA-N
XLogP3.67
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide (CID 5332275) is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide is O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is KWIKGAAXPCUUIH-CAOOACKPSA-N. The full InChI is InChI=1S/C14H9Cl2N3O3/c15-11-5-4-10(13(16)7-11)8-17-18-14(20)9-2-1-3-12(6-9)19(21)22/h1-8H,(H,18,20)/b17-8+.
What are the key properties of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 338.15 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 5332275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).