2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide

C17H16N4O3 — CID 126228664

IUPAC2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN1Cc2ccccc2C1)N/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3/c22-17(12-20-10-14-6-1-2-7-15(14)11-20)19-18-9-13-5-3-4-8-16(13)21(23)24/h1-9H,10-12H2,(H,19,22)/b18-9-
InChIKeyCYFAYSNHLNVTQP-NVMNQCDNSA-N
MW324.34 g/mol
LogP2.06
Rot. Bonds5

About 2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide

2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 126228664) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
PubChem CID126228664
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN1Cc2ccccc2C1)N/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3/c22-17(12-20-10-14-6-1-2-7-15(14)11-20)19-18-9-13-5-3-4-8-16(13)21(23)24/h1-9H,10-12H2,(H,19,22)/b18-9-
InChIKeyCYFAYSNHLNVTQP-NVMNQCDNSA-N
XLogP2.06
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.06
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

2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6865199
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6877590
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6219950
2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 118433624
N-[(2-chlorophenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4291716
N-[(2-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 790794
2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 126202012

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (CID 126228664) is 2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is O=C(CN1Cc2ccccc2C1)N/N=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is CYFAYSNHLNVTQP-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H16N4O3/c22-17(12-20-10-14-6-1-2-7-15(14)11-20)19-18-9-13-5-3-4-8-16(13)21(23)24/h1-9H,10-12H2,(H,19,22)/b18-9-.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 324.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126228664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).