(3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

C20H14ClN3O6 — CID 135593357

IUPAC(3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)[C@@H]1COc2cc3ccccc3cc2O1
InChIInChI=1S/C20H14ClN3O6/c21-14-5-13(19(25)15(8-14)24(27)28)9-22-23-20(26)18-10-29-16-6-11-3-1-2-4-12(11)7-17(16)30-18/h1-9,18,25H,10H2,(H,23,26)/t18-/m0/s1
InChIKeyJGJCLAKLUTZSIJ-SFHVURJKSA-N
MW427.80 g/mol
LogP3.40
Rot. Bonds4

About (3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

(3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (PubChem CID 135593357) has the molecular formula C20H14ClN3O6 and a molecular weight of 427.80 g/mol. Its IUPAC name is (3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
PubChem CID135593357
Molecular FormulaC20H14ClN3O6
Molecular Weight427.80 g/mol
Exact Mass427.06
IUPAC Name(3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)[C@@H]1COc2cc3ccccc3cc2O1
InChIInChI=1S/C20H14ClN3O6/c21-14-5-13(19(25)15(8-14)24(27)28)9-22-23-20(26)18-10-29-16-6-11-3-1-2-4-12(11)7-17(16)30-18/h1-9,18,25H,10H2,(H,23,26)/t18-/m0/s1
InChIKeyJGJCLAKLUTZSIJ-SFHVURJKSA-N
XLogP3.40
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4010596
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 136914416
(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400940
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 3810590
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135643712
(3R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851669
(3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135852251
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837163
4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7008137
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135779769
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3864208
(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1040202

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (CID 135593357) is (3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is O=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)[C@@H]1COc2cc3ccccc3cc2O1.
What is the InChIKey of (3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The InChIKey is JGJCLAKLUTZSIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H14ClN3O6/c21-14-5-13(19(25)15(8-14)24(27)28)9-22-23-20(26)18-10-29-16-6-11-3-1-2-4-12(11)7-17(16)30-18/h1-9,18,25H,10H2,(H,23,26)/t18-/m0/s1.
What are the key properties of (3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
(3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide has a molecular weight of 427.80 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is sourced from PubChem (CID 135593357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).