propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate

C17H15ClN2O4 — CID 4504807

IUPACpropyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
SMILESCCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H15ClN2O4/c1-2-9-24-17(21)12-3-5-14(6-4-12)19-11-13-10-15(20(22)23)7-8-16(13)18/h3-8,10-11H,2,9H2,1H3/b19-11+
InChIKeyKXGWWKPAGGFMRE-YBFXNURJSA-N
MW346.77 g/mol
LogP4.57
Rot. Bonds6

About propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate

propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate (PubChem CID 4504807) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
PubChem CID4504807
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Namepropyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
SMILESCCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H15ClN2O4/c1-2-9-24-17(21)12-3-5-14(6-4-12)19-11-13-10-15(20(22)23)7-8-16(13)18/h3-8,10-11H,2,9H2,1H3/b19-11+
InChIKeyKXGWWKPAGGFMRE-YBFXNURJSA-N
XLogP4.57
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate
CID 4506434
1-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)methanimine
CID 792316
4-[(2-chloro-5-nitrophenyl)methylideneamino]-N,N-dimethylaniline
CID 126104463
butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 3682164
4-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 693503
2-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine
CID 3760612
3,5-dinitrobenzoyl chloride;propyl benzoate
CID 174221155
4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid
CID 126101233
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate?
The IUPAC name of propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate (CID 4504807) is propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate.
What is the SMILES notation for propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate?
The canonical SMILES for propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate is CCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate?
The InChIKey is KXGWWKPAGGFMRE-YBFXNURJSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-2-9-24-17(21)12-3-5-14(6-4-12)19-11-13-10-15(20(22)23)7-8-16(13)18/h3-8,10-11H,2,9H2,1H3/b19-11+.
What are the key properties of propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate?
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate has a molecular weight of 346.77 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate is sourced from PubChem (CID 4504807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).