[(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate

C12H14N4O4S — CID 88693105

IUPAC[(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate
SMILESN/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)N1CCC(S)C1
InChIInChI=1S/C12H14N4O4S/c13-12(15-6-5-10(21)7-15)14-20-11(17)8-1-3-9(4-2-8)16(18)19/h1-4,10,21H,5-7H2,(H2,13,14)
InChIKeyMIYYFPUXLYJBAV-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.99
Rot. Bonds3

About [(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate

[(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate (PubChem CID 88693105) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is [(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate
PubChem CID88693105
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name[(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate
SMILESN/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)N1CCC(S)C1
InChIInChI=1S/C12H14N4O4S/c13-12(15-6-5-10(21)7-15)14-20-11(17)8-1-3-9(4-2-8)16(18)19/h1-4,10,21H,5-7H2,(H2,13,14)
InChIKeyMIYYFPUXLYJBAV-UHFFFAOYSA-N
XLogP0.99
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate 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

(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
CID 53400892
[3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid
CID 53395279
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
CID 87841133
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 19294222
[[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate
CID 2840799
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid
CID 166758812

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate?
The IUPAC name of [(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate (CID 88693105) is [(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate.
What is the SMILES notation for [(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate?
The canonical SMILES for [(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate is N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)N1CCC(S)C1.
What is the InChIKey of [(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate?
The InChIKey is MIYYFPUXLYJBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c13-12(15-6-5-10(21)7-15)14-20-11(17)8-1-3-9(4-2-8)16(18)19/h1-4,10,21H,5-7H2,(H2,13,14).
What are the key properties of [(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate?
[(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate has a molecular weight of 310.33 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate is sourced from PubChem (CID 88693105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).