4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide

C16H14ClN3O3 — CID 905379

IUPAC4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C)cc1
InChIInChI=1S/C16H14ClN3O3/c1-10-3-5-12(6-4-10)11(2)18-19-16(21)13-7-8-14(17)15(9-13)20(22)23/h3-9H,1-2H3,(H,19,21)
InChIKeyQDASSBILEOXQEH-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.71
Rot. Bonds4

About 4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide

4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide (PubChem CID 905379) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
PubChem CID905379
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C)cc1
InChIInChI=1S/C16H14ClN3O3/c1-10-3-5-12(6-4-10)11(2)18-19-16(21)13-7-8-14(17)15(9-13)20(22)23/h3-9H,1-2H3,(H,19,21)
InChIKeyQDASSBILEOXQEH-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

4-chloro-N-[1-(4-chlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3407766
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide
CID 923552
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4538116
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6265756
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
N-[1-(2,4-dimethylphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 3285738
N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 840460
N-[1-(4-methoxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4667639
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-2-(4-fluorophenyl)acetamide
CID 7428724
N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 4135211

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide (CID 905379) is 4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide is CC(=NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C)cc1.
What is the InChIKey of 4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide?
The InChIKey is QDASSBILEOXQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-10-3-5-12(6-4-10)11(2)18-19-16(21)13-7-8-14(17)15(9-13)20(22)23/h3-9H,1-2H3,(H,19,21).
What are the key properties of 4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide?
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-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 4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 905379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).