[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate

C18H19N3O5 — CID 2977421

IUPAC[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O5/c1-2-3-12-25-16-10-6-14(7-11-16)18(22)26-20-17(19)13-4-8-15(9-5-13)21(23)24/h4-11H,2-3,12H2,1H3,(H2,19,20)
InChIKeyJIFHPNFMJLSTBE-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.25
Rot. Bonds8

About [[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate

[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate (PubChem CID 2977421) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate.

Molecular Properties

Compound Name[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
PubChem CID2977421
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O5/c1-2-3-12-25-16-10-6-14(7-11-16)18(22)26-20-17(19)13-4-8-15(9-5-13)21(23)24/h4-11H,2-3,12H2,1H3,(H2,19,20)
InChIKeyJIFHPNFMJLSTBE-UHFFFAOYSA-N
XLogP3.25
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
2-butoxyethyl 4-nitrobenzoate
CID 3018330
1-nitro-4-octadecoxybenzene
CID 4258205
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 19294222
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate?
The IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate (CID 2977421) is [[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate.
What is the SMILES notation for [[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate?
The canonical SMILES for [[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate is CCCCOc1ccc(C(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate?
The InChIKey is JIFHPNFMJLSTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-2-3-12-25-16-10-6-14(7-11-16)18(22)26-20-17(19)13-4-8-15(9-5-13)21(23)24/h4-11H,2-3,12H2,1H3,(H2,19,20).
What are the key properties of [[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate?
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate has a molecular weight of 357.37 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate is sourced from PubChem (CID 2977421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).