[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate

C16H15N3O4 — CID 2952849

IUPAC[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C16H15N3O4/c1-10-3-8-14(11(2)9-10)16(20)23-18-15(17)12-4-6-13(7-5-12)19(21)22/h3-9H,1-2H3,(H2,17,18)
InChIKeyCMEUCDYFROIYHV-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.69
Rot. Bonds4

About [[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate

[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate (PubChem CID 2952849) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is [[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
PubChem CID2952849
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C16H15N3O4/c1-10-3-8-14(11(2)9-10)16(20)23-18-15(17)12-4-6-13(7-5-12)19(21)22/h3-9H,1-2H3,(H2,17,18)
InChIKeyCMEUCDYFROIYHV-UHFFFAOYSA-N
XLogP2.69
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
[[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2978228
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
CID 2952842
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 19298189
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate?
The IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate (CID 2952849) is [[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate.
What is the SMILES notation for [[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate?
The canonical SMILES for [[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate is Cc1ccc(C(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of [[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate?
The InChIKey is CMEUCDYFROIYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-10-3-8-14(11(2)9-10)16(20)23-18-15(17)12-4-6-13(7-5-12)19(21)22/h3-9H,1-2H3,(H2,17,18).
What are the key properties of [[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate?
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate has a molecular weight of 313.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate is sourced from PubChem (CID 2952849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).