N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide

C25H16N4O4 — CID 3388601

IUPACN-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C=NNC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C25H16N4O4/c26-15-19-14-20(29(31)32)10-13-24(19)33-21-11-8-17(9-12-21)16-27-28-25(30)23-7-3-5-18-4-1-2-6-22(18)23/h1-14,16H,(H,28,30)
InChIKeyPHHBNGMJPZGBBE-UHFFFAOYSA-N
MW436.43 g/mol
LogP5.18
Rot. Bonds6

About N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide

N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide (PubChem CID 3388601) has the molecular formula C25H16N4O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide
PubChem CID3388601
Molecular FormulaC25H16N4O4
Molecular Weight436.43 g/mol
Exact Mass436.12
IUPAC NameN-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C=NNC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C25H16N4O4/c26-15-19-14-20(29(31)32)10-13-24(19)33-21-11-8-17(9-12-21)16-27-28-25(30)23-7-3-5-18-4-1-2-6-22(18)23/h1-14,16H,(H,28,30)
InChIKeyPHHBNGMJPZGBBE-UHFFFAOYSA-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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Related Compounds

2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
CID 3256939
3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
CID 1001701
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 135830603
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 94847766
N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]naphthalene-1-carboxamide
CID 6009175
[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126224631
[4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 94840217
2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3128054
N-[(4-bromophenyl)methylideneamino]naphthalene-1-carboxamide
CID 1377406
N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396318
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126186109

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide (CID 3388601) is N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide is N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C=NNC(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide?
The InChIKey is PHHBNGMJPZGBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O4/c26-15-19-14-20(29(31)32)10-13-24(19)33-21-11-8-17(9-12-21)16-27-28-25(30)23-7-3-5-18-4-1-2-6-22(18)23/h1-14,16H,(H,28,30).
What are the key properties of N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide?
N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-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-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide is sourced from PubChem (CID 3388601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).