[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate

C16H13N3O6 — CID 2977145

IUPAC[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)ON=C(N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13N3O6/c1-10(20)24-14-7-5-11(6-8-14)16(21)25-18-15(17)12-3-2-4-13(9-12)19(22)23/h2-9H,1H3,(H2,17,18)
InChIKeyHYNHMLWTOYNSAH-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.00
Rot. Bonds5

About [[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate

[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate (PubChem CID 2977145) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is [[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate.

Molecular Properties

Compound Name[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
PubChem CID2977145
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)ON=C(N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13N3O6/c1-10(20)24-14-7-5-11(6-8-14)16(21)25-18-15(17)12-3-2-4-13(9-12)19(22)23/h2-9H,1H3,(H2,17,18)
InChIKeyHYNHMLWTOYNSAH-UHFFFAOYSA-N
XLogP2.00
TPSA134.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
CID 2841936
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6034101
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate
CID 6851021
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate
CID 126188724

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate?
The IUPAC name of [[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate (CID 2977145) is [[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate.
What is the SMILES notation for [[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate?
The canonical SMILES for [[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate is CC(=O)Oc1ccc(C(=O)ON=C(N)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate?
The InChIKey is HYNHMLWTOYNSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c1-10(20)24-14-7-5-11(6-8-14)16(21)25-18-15(17)12-3-2-4-13(9-12)19(22)23/h2-9H,1H3,(H2,17,18).
What are the key properties of [[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate?
[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate has a molecular weight of 343.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate is sourced from PubChem (CID 2977145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).