N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide

C22H14ClN3O5 — CID 2238324

IUPACN-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H14ClN3O5/c23-16-10-8-14(9-11-16)13-24(20(27)15-4-3-5-17(12-15)26(30)31)25-21(28)18-6-1-2-7-19(18)22(25)29/h1-12H,13H2
InChIKeyVWLKHAWXHNLQAQ-UHFFFAOYSA-N
MW435.82 g/mol
LogP4.10
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide

N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide (PubChem CID 2238324) has the molecular formula C22H14ClN3O5 and a molecular weight of 435.82 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide
PubChem CID2238324
Molecular FormulaC22H14ClN3O5
Molecular Weight435.82 g/mol
Exact Mass435.06
IUPAC NameN-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H14ClN3O5/c23-16-10-8-14(9-11-16)13-24(20(27)15-4-3-5-17(12-15)26(30)31)25-21(28)18-6-1-2-7-19(18)22(25)29/h1-12H,13H2
InChIKeyVWLKHAWXHNLQAQ-UHFFFAOYSA-N
XLogP4.10
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 54.10
H-Bond Donors ≤ 50
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-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide
CID 17260457
3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide
CID 17258969
N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 17261237
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 19120281
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
N-benzyl-3-nitro-N-pyridin-2-ylbenzamide
CID 799327
2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione
CID 17362764
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide
CID 1177159
(2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide
CID 41201131

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide (CID 2238324) is N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide is O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide?
The InChIKey is VWLKHAWXHNLQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O5/c23-16-10-8-14(9-11-16)13-24(20(27)15-4-3-5-17(12-15)26(30)31)25-21(28)18-6-1-2-7-19(18)22(25)29/h1-12H,13H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide?
N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide has a molecular weight of 435.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 2238324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).