(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H13ClN2O3 — CID 749892

IUPAC(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1cccc(Cl)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H13ClN2O3/c17-12-5-3-4-11(8-12)9-18-19-16(20)15-10-21-13-6-1-2-7-14(13)22-15/h1-9,15H,10H2,(H,19,20)/t15-/m1/s1
InChIKeyYDVQZULIPVZRRI-OAHLLOKOSA-N
MW316.74 g/mol
LogP2.63
Rot. Bonds3

About (3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 749892) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is (3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID749892
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1cccc(Cl)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H13ClN2O3/c17-12-5-3-4-11(8-12)9-18-19-16(20)15-10-21-13-6-1-2-7-14(13)22-15/h1-9,15H,10H2,(H,19,20)/t15-/m1/s1
InChIKeyYDVQZULIPVZRRI-OAHLLOKOSA-N
XLogP2.63
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.63
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

(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902
N-[(3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837180
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837163
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
N-[(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837147
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
[3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 5151856
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 749892) is (3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NN=Cc1cccc(Cl)c1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YDVQZULIPVZRRI-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-12-5-3-4-11(8-12)9-18-19-16(20)15-10-21-13-6-1-2-7-14(13)22-15/h1-9,15H,10H2,(H,19,20)/t15-/m1/s1.
What are the key properties of (3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 316.74 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 749892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).