3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide

C16H16N6O4 — CID 171979086

IUPAC3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O4/c1-10(6-15(23)19-14-4-2-3-5-18-14)20-21-16(24)11-7-12(17)9-13(8-11)22(25)26/h2-5,7-9H,6,17H2,1H3,(H,21,24)(H,18,19,23)/b20-10+
InChIKeyNNLDPVRXGKEKLS-KEBDBYFISA-N
MW356.34 g/mol
LogP1.71
Rot. Bonds6

About 3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide

3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide (PubChem CID 171979086) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
PubChem CID171979086
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Name3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O4/c1-10(6-15(23)19-14-4-2-3-5-18-14)20-21-16(24)11-7-12(17)9-13(8-11)22(25)26/h2-5,7-9H,6,17H2,1H3,(H,21,24)(H,18,19,23)/b20-10+
InChIKeyNNLDPVRXGKEKLS-KEBDBYFISA-N
XLogP1.71
TPSA152.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide
CID 46501887
4-iodo-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101281
5-nitro-1-N,3-N-dipyridin-2-ylbenzene-1,3-dicarboxamide
CID 3383086
3,5-dinitro-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 40532157
3,4-dimethoxy-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101285
N-[[4-[(4-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide
CID 4233732
N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
CID 4610512
3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide
CID 39844328
3-nitro-N-(1-pyridin-2-ylethylideneamino)benzamide
CID 872063
N'-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]-N-pyridin-2-yloxamide
CID 3129985
N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
CID 3101293
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-2-carboxamide
CID 5334715

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide?
The IUPAC name of 3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide (CID 171979086) is 3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide?
The canonical SMILES for 3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide is C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide?
The InChIKey is NNLDPVRXGKEKLS-KEBDBYFISA-N. The full InChI is InChI=1S/C16H16N6O4/c1-10(6-15(23)19-14-4-2-3-5-18-14)20-21-16(24)11-7-12(17)9-13(8-11)22(25)26/h2-5,7-9H,6,17H2,1H3,(H,21,24)(H,18,19,23)/b20-10+.
What are the key properties of 3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide?
3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide has a molecular weight of 356.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 171979086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).