[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate

C18H16ClN3O4 — CID 4007919

IUPAC[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
SMILESO=C(ON=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O4/c19-15-6-4-14(5-7-15)18(23)26-20-12-13-3-8-16(17(11-13)22(24)25)21-9-1-2-10-21/h3-8,11-12H,1-2,9-10H2
InChIKeyMLBYCNSVHWRVMY-UHFFFAOYSA-N
MW373.80 g/mol
LogP4.04
Rot. Bonds5

About [(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate

[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate (PubChem CID 4007919) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is [(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate.

Molecular Properties

Compound Name[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
PubChem CID4007919
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
SMILESO=C(ON=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O4/c19-15-6-4-14(5-7-15)18(23)26-20-12-13-3-8-16(17(11-13)22(24)25)21-9-1-2-10-21/h3-8,11-12H,1-2,9-10H2
InChIKeyMLBYCNSVHWRVMY-UHFFFAOYSA-N
XLogP4.04
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate
CID 6292205
[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 40784088
[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 3777955
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone
CID 7550312
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine
CID 3618069
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 6144394

Frequently Asked Questions

What is the IUPAC name of [(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate?
The IUPAC name of [(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate (CID 4007919) is [(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate.
What is the SMILES notation for [(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate?
The canonical SMILES for [(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate is O=C(ON=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of [(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate?
The InChIKey is MLBYCNSVHWRVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c19-15-6-4-14(5-7-15)18(23)26-20-12-13-3-8-16(17(11-13)22(24)25)21-9-1-2-10-21/h3-8,11-12H,1-2,9-10H2.
What are the key properties of [(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate?
[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate has a molecular weight of 373.80 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate is sourced from PubChem (CID 4007919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).