N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide

C16H14ClN3O3 — CID 3139256

IUPACN-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide
SMILESCC(=NNC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O3/c1-10-14(4-3-5-15(10)20(22)23)16(21)19-18-11(2)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,19,21)
InChIKeyCGFRBBJUVNCBCA-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.71
Rot. Bonds4

About N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide

N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide (PubChem CID 3139256) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide
PubChem CID3139256
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC NameN-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide
SMILESCC(=NNC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O3/c1-10-14(4-3-5-15(10)20(22)23)16(21)19-18-11(2)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,19,21)
InChIKeyCGFRBBJUVNCBCA-UHFFFAOYSA-N
XLogP3.71
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.71
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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Related Compounds

N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitrobenzamide
CID 5396796
4-chloro-N-[1-(4-chlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3407766
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide
CID 840527
2-[(4-chlorobenzoyl)amino]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6088615
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[1-(3-aminophenyl)ethylideneamino]-2-nitrobenzamide
CID 769756
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 905379
3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 4259118
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564378

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide (CID 3139256) is N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide is CC(=NNC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide?
The InChIKey is CGFRBBJUVNCBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-10-14(4-3-5-15(10)20(22)23)16(21)19-18-11(2)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,19,21).
What are the key properties of N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide?
N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide has a molecular weight of 331.76 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 3139256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).