N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide

C25H16N4O4 — CID 6872784

IUPACN-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C25H16N4O4/c26-15-21-14-22(29(31)32)10-11-24(21)33-23-7-3-4-17(12-23)16-27-28-25(30)20-9-8-18-5-1-2-6-19(18)13-20/h1-14,16H,(H,28,30)/b27-16+
InChIKeyJFDULZAYMLYQHW-JVWAILMASA-N
MW436.43 g/mol
LogP5.18
Rot. Bonds6

About N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide

N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide (PubChem CID 6872784) has the molecular formula C25H16N4O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
PubChem CID6872784
Molecular FormulaC25H16N4O4
Molecular Weight436.43 g/mol
Exact Mass436.12
IUPAC NameN-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C25H16N4O4/c26-15-21-14-22(29(31)32)10-11-24(21)33-23-7-3-4-17(12-23)16-27-28-25(30)20-9-8-18-5-1-2-6-19(18)13-20/h1-14,16H,(H,28,30)/b27-16+
InChIKeyJFDULZAYMLYQHW-JVWAILMASA-N
XLogP5.18
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide?
The IUPAC name of N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide (CID 6872784) is N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide?
The canonical SMILES for N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide is N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide?
The InChIKey is JFDULZAYMLYQHW-JVWAILMASA-N. The full InChI is InChI=1S/C25H16N4O4/c26-15-21-14-22(29(31)32)10-11-24(21)33-23-7-3-4-17(12-23)16-27-28-25(30)20-9-8-18-5-1-2-6-19(18)13-20/h1-14,16H,(H,28,30)/b27-16+.
What are the key properties of N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide?
N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide has a molecular weight of 436.43 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-2-carboxamide is sourced from PubChem (CID 6872784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).