(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H12Br2N2O5 — CID 1040202

IUPAC(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(O)c(Br)c1O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H12Br2N2O5/c17-9-5-8(14(21)13(18)15(9)22)6-19-20-16(23)12-7-24-10-3-1-2-4-11(10)25-12/h1-6,12,21-22H,7H2,(H,20,23)/t12-/m0/s1
InChIKeyVDCDUAWYNMSGGZ-LBPRGKRZSA-N
MW472.09 g/mol
LogP2.91
Rot. Bonds3

About (3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1040202) has the molecular formula C16H12Br2N2O5 and a molecular weight of 472.09 g/mol. Its IUPAC name is (3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1040202
Molecular FormulaC16H12Br2N2O5
Molecular Weight472.09 g/mol
Exact Mass469.91
IUPAC Name(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(O)c(Br)c1O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H12Br2N2O5/c17-9-5-8(14(21)13(18)15(9)22)6-19-20-16(23)12-7-24-10-3-1-2-4-11(10)25-12/h1-6,12,21-22H,7H2,(H,20,23)/t12-/m0/s1
InChIKeyVDCDUAWYNMSGGZ-LBPRGKRZSA-N
XLogP2.91
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.09
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135643352
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1274759
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850014
(3R)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850013
N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 143326671
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135536549
(3S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757954
(3S)-N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238606
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5439569
(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757951

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1040202) is (3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NN=Cc1cc(Br)c(O)c(Br)c1O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VDCDUAWYNMSGGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H12Br2N2O5/c17-9-5-8(14(21)13(18)15(9)22)6-19-20-16(23)12-7-24-10-3-1-2-4-11(10)25-12/h1-6,12,21-22H,7H2,(H,20,23)/t12-/m0/s1.
What are the key properties of (3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 472.09 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1040202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).