N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide

C19H12Cl2N4O3 — CID 127028298

IUPACN-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIInChI=1S/C19H12Cl2N4O3/c1-24-7-6-22-16(24)17(26)23-11-3-5-15(14(21)9-11)25-18(27)12-4-2-10(20)8-13(12)19(25)28/h2-9H,1H3,(H,23,26)
InChIKeyKTBUGJRJKSSXAY-UHFFFAOYSA-N
MW415.24 g/mol
LogP3.78
Rot. Bonds3

About N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 127028298) has the molecular formula C19H12Cl2N4O3 and a molecular weight of 415.24 g/mol. Its IUPAC name is N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide
PubChem CID127028298
Molecular FormulaC19H12Cl2N4O3
Molecular Weight415.24 g/mol
Exact Mass414.03
IUPAC NameN-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIInChI=1S/C19H12Cl2N4O3/c1-24-7-6-22-16(24)17(26)23-11-3-5-15(14(21)9-11)25-18(27)12-4-2-10(20)8-13(12)19(25)28/h2-9H,1H3,(H,23,26)
InChIKeyKTBUGJRJKSSXAY-UHFFFAOYSA-N
XLogP3.78
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide (CID 127028298) is N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide is Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is KTBUGJRJKSSXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N4O3/c1-24-7-6-22-16(24)17(26)23-11-3-5-15(14(21)9-11)25-18(27)12-4-2-10(20)8-13(12)19(25)28/h2-9H,1H3,(H,23,26).
What are the key properties of N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 415.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 127028298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).