N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide

C15H13N3O3 — CID 103997874

IUPACN-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)CNC2
InChIInChI=1S/C15H13N3O3/c19-15(10-4-5-11-8-16-9-12(11)6-10)17-13-2-1-3-14(7-13)18(20)21/h1-7,16H,8-9H2,(H,17,19)
InChIKeyIBPNRVSKKZOHDI-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.45
Rot. Bonds3

About N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide

N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 103997874) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID103997874
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC NameN-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)CNC2
InChIInChI=1S/C15H13N3O3/c19-15(10-4-5-11-8-16-9-12(11)6-10)17-13-2-1-3-14(7-13)18(20)21/h1-7,16H,8-9H2,(H,17,19)
InChIKeyIBPNRVSKKZOHDI-UHFFFAOYSA-N
XLogP2.45
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
5-hydroxy-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-dicarboxamide
CID 15745029
4-(cyclopropanecarbonylamino)-N-(3-nitrophenyl)benzamide
CID 17359573
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
4-(2,3-dihydro-1H-isoindole-5-carbonylamino)benzoic acid
CID 115866991
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638
N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022
4-(methylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 29200413

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide (CID 103997874) is N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)CNC2.
What is the InChIKey of N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is IBPNRVSKKZOHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-15(10-4-5-11-8-16-9-12(11)6-10)17-13-2-1-3-14(7-13)18(20)21/h1-7,16H,8-9H2,(H,17,19).
What are the key properties of N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 283.29 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 103997874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).