N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide

C17H16N4O5 — CID 4509211

IUPACN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C17H16N4O5/c1-2-16(23)19-13-5-3-11(4-6-13)17(24)20-18-10-12-9-14(21(25)26)7-8-15(12)22/h3-10,22H,2H2,1H3,(H,19,23)(H,20,24)
InChIKeySXPLQBQKDMNRHS-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.41
Rot. Bonds6

About N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide

N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide (PubChem CID 4509211) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide
PubChem CID4509211
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C17H16N4O5/c1-2-16(23)19-13-5-3-11(4-6-13)17(24)20-18-10-12-9-14(21(25)26)7-8-15(12)22/h3-10,22H,2H2,1H3,(H,19,23)(H,20,24)
InChIKeySXPLQBQKDMNRHS-UHFFFAOYSA-N
XLogP2.41
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide (CID 4509211) is N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide is CCC(=O)Nc1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide?
The InChIKey is SXPLQBQKDMNRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-2-16(23)19-13-5-3-11(4-6-13)17(24)20-18-10-12-9-14(21(25)26)7-8-15(12)22/h3-10,22H,2H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide?
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide has a molecular weight of 356.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide is sourced from PubChem (CID 4509211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).