2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

C19H16ClN3O5 — CID 9320735

IUPAC2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2C1=O
InChIInChI=1S/C19H16ClN3O5/c1-2-3-8-22-18(25)13-6-4-11(9-14(13)19(22)26)17(24)21-16-7-5-12(23(27)28)10-15(16)20/h4-7,9-10H,2-3,8H2,1H3,(H,21,24)
InChIKeyMWYFSHOPCJWMLV-UHFFFAOYSA-N
MW401.81 g/mol
LogP3.90
Rot. Bonds6

About 2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 9320735) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is 2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID9320735
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2C1=O
InChIInChI=1S/C19H16ClN3O5/c1-2-3-8-22-18(25)13-6-4-11(9-14(13)19(22)26)17(24)21-16-7-5-12(23(27)28)10-15(16)20/h4-7,9-10H,2-3,8H2,1H3,(H,21,24)
InChIKeyMWYFSHOPCJWMLV-UHFFFAOYSA-N
XLogP3.90
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 53.90
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-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 25469263
N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55363324
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
N-(4-amino-3,5-dichlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 27160971
N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 120568324
5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2215982
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 17016407
2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate
CID 7308211
3-chloro-N-(2-chloro-4-nitrophenyl)-4-hydroxybenzamide
CID 25217158

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (CID 9320735) is 2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2C1=O.
What is the InChIKey of 2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is MWYFSHOPCJWMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-2-3-8-22-18(25)13-6-4-11(9-14(13)19(22)26)17(24)21-16-7-5-12(23(27)28)10-15(16)20/h4-7,9-10H,2-3,8H2,1H3,(H,21,24).
What are the key properties of 2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 401.81 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 9320735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).