N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide

C22H18N4O3 — CID 5219958

IUPACN-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=Cc1ccc(N2Cc3ccccc3C2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O3/c27-22(17-7-11-21(12-8-17)26(28)29)24-23-13-16-5-9-20(10-6-16)25-14-18-3-1-2-4-19(18)15-25/h1-13H,14-15H2,(H,24,27)
InChIKeyTZDMTQGQAZSFTQ-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.88
Rot. Bonds5

About N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide

N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 5219958) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide
PubChem CID5219958
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=Cc1ccc(N2Cc3ccccc3C2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O3/c27-22(17-7-11-21(12-8-17)26(28)29)24-23-13-16-5-9-20(10-6-16)25-14-18-3-1-2-4-19(18)15-25/h1-13H,14-15H2,(H,24,27)
InChIKeyTZDMTQGQAZSFTQ-UHFFFAOYSA-N
XLogP3.88
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135781840
N-[(Z)-(4-cyanophenyl)methylideneamino]-4-nitrobenzamide
CID 5373177
4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135446581
N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide
CID 41033095
N-[(E)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 91933933
N-[(Z)-2,3-dihydro-1H-inden-5-ylmethylideneamino]-4-nitrobenzamide
CID 6152139
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzamide
CID 6073510
N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-hydroxybenzamide
CID 1350157
4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
CID 5457889
N-[(4-methoxyphenyl)methylideneamino]-2-phenyl-1,3-dihydroisoindole-5-carboxamide
CID 1240254
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide (CID 5219958) is N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide is O=C(NN=Cc1ccc(N2Cc3ccccc3C2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is TZDMTQGQAZSFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c27-22(17-7-11-21(12-8-17)26(28)29)24-23-13-16-5-9-20(10-6-16)25-14-18-3-1-2-4-19(18)15-25/h1-13H,14-15H2,(H,24,27).
What are the key properties of N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide?
N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 386.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 5219958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).