N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

C17H15N5O5 — CID 136861513

IUPACN-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESCC(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)/C(=N/O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15N5O5/c1-11(15(21-25)17(24)18-13-5-3-2-4-6-13)19-20-16(23)12-7-9-14(10-8-12)22(26)27/h2-10,25H,1H3,(H,18,24)(H,20,23)/b19-11-,21-15-
InChIKeyMMZALVKEXIQGDI-MUSRQQBSSA-N
MW369.34 g/mol
LogP2.17
Rot. Bonds6

About N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (PubChem CID 136861513) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
PubChem CID136861513
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC NameN-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESCC(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)/C(=N/O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15N5O5/c1-11(15(21-25)17(24)18-13-5-3-2-4-6-13)19-20-16(23)12-7-9-14(10-8-12)22(26)27/h2-10,25H,1H3,(H,18,24)(H,20,23)/b19-11-,21-15-
InChIKeyMMZALVKEXIQGDI-MUSRQQBSSA-N
XLogP2.17
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzamido-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3289474
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
(2Z,3E)-2-hydroxyimino-3-oxidoimino-N-phenylbutanamide
CID 135764917
N-[(E)-1,1-diphenylpropan-2-ylideneamino]-4-nitrobenzamide
CID 54785337
3-hydroxy-3-(4-nitrophenyl)-2-nitroso-N-phenylprop-2-enamide
CID 135510390
(NE)-N-[(2Z)-1-(4-nitrophenyl)-2-(phenylhydrazinylidene)propylidene]hydroxylamine
CID 137126520
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 5331274
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 24705666
4-nitro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6974910
4-nitro-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 4194720

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (CID 136861513) is N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is CC(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)/C(=N/O)C(=O)Nc1ccccc1.
What is the InChIKey of N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The InChIKey is MMZALVKEXIQGDI-MUSRQQBSSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-11(15(21-25)17(24)18-13-5-3-2-4-6-13)19-20-16(23)12-7-9-14(10-8-12)22(26)27/h2-10,25H,1H3,(H,18,24)(H,20,23)/b19-11-,21-15-.
What are the key properties of N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide has a molecular weight of 369.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 136861513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).