N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C15H10ClFN2O3 — CID 6907884

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClFN2O3/c16-11-2-1-3-12(17)10(11)7-18-19-15(20)9-4-5-13-14(6-9)22-8-21-13/h1-7H,8H2,(H,19,20)/b18-7+
InChIKeyXIGDAECOJVMVJW-CNHKJKLMSA-N
MW320.71 g/mol
LogP2.97
Rot. Bonds3

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6907884) has the molecular formula C15H10ClFN2O3 and a molecular weight of 320.71 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6907884
Molecular FormulaC15H10ClFN2O3
Molecular Weight320.71 g/mol
Exact Mass320.04
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClFN2O3/c16-11-2-1-3-12(17)10(11)7-18-19-15(20)9-4-5-13-14(6-9)22-8-21-13/h1-7H,8H2,(H,19,20)/b18-7+
InChIKeyXIGDAECOJVMVJW-CNHKJKLMSA-N
XLogP2.97
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.71
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
4-bromo-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]benzamide
CID 5339119
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9214732
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59187392
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218347
N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 171978503
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2635605

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6907884) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C/c1c(F)cccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XIGDAECOJVMVJW-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H10ClFN2O3/c16-11-2-1-3-12(17)10(11)7-18-19-15(20)9-4-5-13-14(6-9)22-8-21-13/h1-7H,8H2,(H,19,20)/b18-7+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 320.71 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6907884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).