N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide

C21H12ClN3O5 — CID 17016407

IUPACN-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H12ClN3O5/c22-17-11-14(25(29)30)9-10-18(17)23-19(26)12-5-7-13(8-6-12)24-20(27)15-3-1-2-4-16(15)21(24)28/h1-11H,(H,23,26)
InChIKeyGIXBAQGUALLEJY-UHFFFAOYSA-N
MW421.80 g/mol
LogP4.30
Rot. Bonds4

About N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide

N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 17016407) has the molecular formula C21H12ClN3O5 and a molecular weight of 421.80 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
PubChem CID17016407
Molecular FormulaC21H12ClN3O5
Molecular Weight421.80 g/mol
Exact Mass421.05
IUPAC NameN-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H12ClN3O5/c22-17-11-14(25(29)30)9-10-18(17)23-19(26)12-5-7-13(8-6-12)24-20(27)15-3-1-2-4-16(15)21(24)28/h1-11H,(H,23,26)
InChIKeyGIXBAQGUALLEJY-UHFFFAOYSA-N
XLogP4.30
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.80
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 3351477
4-tert-butyl-N-[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
CID 4628171
N-(2-chloro-4-nitrophenyl)naphthalene-2-carboxamide
CID 21212432
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1189042
N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7498981
3-chloro-N-(2-chloro-4-nitrophenyl)-4-hydroxybenzamide
CID 25217158
1-benzyl-N-(2-chloro-4-nitrophenyl)-6-oxopyridine-3-carboxamide
CID 110382697
2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320735
2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide
CID 3331987
N-(2-chloro-5-nitrophenyl)-4-phenylbenzamide
CID 5222418
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide (CID 17016407) is N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is GIXBAQGUALLEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O5/c22-17-11-14(25(29)30)9-10-18(17)23-19(26)12-5-7-13(8-6-12)24-20(27)15-3-1-2-4-16(15)21(24)28/h1-11H,(H,23,26).
What are the key properties of N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 421.80 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 17016407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).