N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

C19H14ClN3O4 — CID 135749960

IUPACN-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc(Cl)cc3)cc2c1O
InChIInChI=1S/C19H14ClN3O4/c1-2-9-23-18(26)14-8-5-12(10-15(14)19(23)27)17(25)22-21-16(24)11-3-6-13(20)7-4-11/h2-8,10,26-27H,1,9H2/b22-21+
InChIKeyXRDAMHNQIVHEBZ-QURGRASLSA-N
MW383.79 g/mol
LogP4.32
Rot. Bonds4

About N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 135749960) has the molecular formula C19H14ClN3O4 and a molecular weight of 383.79 g/mol. Its IUPAC name is N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
PubChem CID135749960
Molecular FormulaC19H14ClN3O4
Molecular Weight383.79 g/mol
Exact Mass383.07
IUPAC NameN-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc(Cl)cc3)cc2c1O
InChIInChI=1S/C19H14ClN3O4/c1-2-9-23-18(26)14-8-5-12(10-15(14)19(23)27)17(25)22-21-16(24)11-3-6-13(20)7-4-11/h2-8,10,26-27H,1,9H2/b22-21+
InChIKeyXRDAMHNQIVHEBZ-QURGRASLSA-N
XLogP4.32
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135840332
N-(2-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135574222
N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135840326
N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135625194
1,3-dihydroxy-N-(2-methylfuran-3-carbonyl)imino-2-prop-2-enylisoindole-5-carboxamide
CID 135795955
N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135781180
1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide
CID 1048805
2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide
CID 162673873
2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide
CID 135723695
2-benzyl-1,3-dihydroxy-N-oxoisoindole-5-carboxamide
CID 135906528
4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide
CID 3696739
2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide
CID 135585169

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (CID 135749960) is N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is C=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc(Cl)cc3)cc2c1O.
What is the InChIKey of N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is XRDAMHNQIVHEBZ-QURGRASLSA-N. The full InChI is InChI=1S/C19H14ClN3O4/c1-2-9-23-18(26)14-8-5-12(10-15(14)19(23)27)17(25)22-21-16(24)11-3-6-13(20)7-4-11/h2-8,10,26-27H,1,9H2/b22-21+.
What are the key properties of N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 383.79 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 135749960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).