[amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium

C12H14ClN2O3+ — CID 3517058

IUPAC[amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium
SMILESNC(=[NH+]OC(=O)C1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O3/c13-9-5-3-8(4-6-9)11(14)15-18-12(16)10-2-1-7-17-10/h3-6,10H,1-2,7H2,(H2,14,15)/p+1
InChIKeyVADNRRLJOYAYNX-UHFFFAOYSA-O
MW269.71 g/mol
LogP-0.24
Rot. Bonds3

About [amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium

[amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium (PubChem CID 3517058) has the molecular formula C12H14ClN2O3+ and a molecular weight of 269.71 g/mol. Its IUPAC name is [amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium.

Molecular Properties

Compound Name[amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium
PubChem CID3517058
Molecular FormulaC12H14ClN2O3+
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name[amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium
SMILESNC(=[NH+]OC(=O)C1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O3/c13-9-5-3-8(4-6-9)11(14)15-18-12(16)10-2-1-7-17-10/h3-6,10H,1-2,7H2,(H2,14,15)/p+1
InChIKeyVADNRRLJOYAYNX-UHFFFAOYSA-O
XLogP-0.24
TPSA75.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (2R)-oxolane-2-carboxylate
CID 41480013
[amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium
CID 2209564
5-chloro-1H-indazole;cyclopentane;(2S)-oxolane-2-carboxamide
CID 145244067
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
CID 8729837
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729520
(2R)-N-(2,5-dichlorophenyl)oxolane-2-carboxamide
CID 1086830
(4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate
CID 174440245
(2R)-N'-[2-(4-chlorophenoxy)acetyl]oxolane-2-carbohydrazide
CID 40562072
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]oxolane-2-carboxamide
CID 113090708
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate
CID 725051
N'-[2-(4-chlorophenyl)acetyl]oxolane-2-carbohydrazide
CID 5343509
prop-2-enyl (2S)-oxolane-2-carboxylate
CID 93497313

Frequently Asked Questions

What is the IUPAC name of [amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium?
The IUPAC name of [amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium (CID 3517058) is [amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium.
What is the SMILES notation for [amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium?
The canonical SMILES for [amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium is NC(=[NH+]OC(=O)C1CCCO1)c1ccc(Cl)cc1.
What is the InChIKey of [amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium?
The InChIKey is VADNRRLJOYAYNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13ClN2O3/c13-9-5-3-8(4-6-9)11(14)15-18-12(16)10-2-1-7-17-10/h3-6,10H,1-2,7H2,(H2,14,15)/p+1.
What are the key properties of [amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium?
[amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium has a molecular weight of 269.71 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium is sourced from PubChem (CID 3517058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).