[amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium

C14H11ClN3O4+ — CID 5162152

IUPAC[amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium
SMILESNC(=[NH+]OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C14H10ClN3O4/c15-12-4-2-1-3-11(12)13(16)17-22-14(19)9-5-7-10(8-6-9)18(20)21/h1-8H,(H2,16,17)/p+1
InChIKeyBXXZBZILWVQMED-UHFFFAOYSA-O
MW320.71 g/mol
LogP0.81
Rot. Bonds4

About [amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium

[amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium (PubChem CID 5162152) has the molecular formula C14H11ClN3O4+ and a molecular weight of 320.71 g/mol. Its IUPAC name is [amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium.

Molecular Properties

Compound Name[amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium
PubChem CID5162152
Molecular FormulaC14H11ClN3O4+
Molecular Weight320.71 g/mol
Exact Mass320.04
IUPAC Name[amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium
SMILESNC(=[NH+]OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C14H10ClN3O4/c15-12-4-2-1-3-11(12)13(16)17-22-14(19)9-5-7-10(8-6-9)18(20)21/h1-8H,(H2,16,17)/p+1
InChIKeyBXXZBZILWVQMED-UHFFFAOYSA-O
XLogP0.81
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.71
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
CID 7834985
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
benzenesulfonyl 4-nitrobenzoate
CID 11197556
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid
CID 126386167
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
guanidine;(4-nitrophenyl) benzoate
CID 68771606
2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate
CID 134123106
carbamic acid;nitrobenzene
CID 66874578

Frequently Asked Questions

What is the IUPAC name of [amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium?
The IUPAC name of [amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium (CID 5162152) is [amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium.
What is the SMILES notation for [amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium?
The canonical SMILES for [amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium is NC(=[NH+]OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl.
What is the InChIKey of [amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium?
The InChIKey is BXXZBZILWVQMED-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H10ClN3O4/c15-12-4-2-1-3-11(12)13(16)17-22-14(19)9-5-7-10(8-6-9)18(20)21/h1-8H,(H2,16,17)/p+1.
What are the key properties of [amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium?
[amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium has a molecular weight of 320.71 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium is sourced from PubChem (CID 5162152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).