[(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate

C13H16N4O7 — CID 12608961

IUPAC[(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate
SMILESCOc1ccccc1/C(N)=N/OC(=O)CCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H16N4O7/c1-13(16(19)20,17(21)22)8-7-11(18)24-15-12(14)9-5-3-4-6-10(9)23-2/h3-6H,7-8H2,1-2H3,(H2,14,15)
InChIKeyRXUIHOIGGGZIJZ-UHFFFAOYSA-N
MW340.29 g/mol
LogP0.91
Rot. Bonds8

About [(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate

[(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate (PubChem CID 12608961) has the molecular formula C13H16N4O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is [(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate.

Molecular Properties

Compound Name[(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate
PubChem CID12608961
Molecular FormulaC13H16N4O7
Molecular Weight340.29 g/mol
Exact Mass340.10
IUPAC Name[(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate
SMILESCOc1ccccc1/C(N)=N/OC(=O)CCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H16N4O7/c1-13(16(19)20,17(21)22)8-7-11(18)24-15-12(14)9-5-3-4-6-10(9)23-2/h3-6H,7-8H2,1-2H3,(H2,14,15)
InChIKeyRXUIHOIGGGZIJZ-UHFFFAOYSA-N
XLogP0.91
TPSA160.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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'}

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Related Compounds

[(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate
CID 12608954
2-methoxy-N'-methylbenzenecarboximidamide
CID 63181922
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate
CID 135525918
3-amino-1-(2-methoxyphenyl)-3-methylbutan-1-one
CID 116581224
ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 134085677
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560
[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate
CID 2880867
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
CID 8778392
(2R)-2-hydroxy-1-(2-methoxyphenyl)-2-methylhexane-1,5-dione
CID 101235095
2-methoxybenzohydrazide
CID 24051

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate?
The IUPAC name of [(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate (CID 12608961) is [(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate.
What is the SMILES notation for [(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate?
The canonical SMILES for [(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate is COc1ccccc1/C(N)=N/OC(=O)CCC(C)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of [(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate?
The InChIKey is RXUIHOIGGGZIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O7/c1-13(16(19)20,17(21)22)8-7-11(18)24-15-12(14)9-5-3-4-6-10(9)23-2/h3-6H,7-8H2,1-2H3,(H2,14,15).
What are the key properties of [(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate?
[(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate has a molecular weight of 340.29 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate is sourced from PubChem (CID 12608961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).