(3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H16N4O6 — CID 7514129

IUPAC(3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CNC(=O)[C@H]1COc2ccccc2O1)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O6/c23-17(21-20-9-12-5-7-13(8-6-12)22(25)26)10-19-18(24)16-11-27-14-3-1-2-4-15(14)28-16/h1-9,16H,10-11H2,(H,19,24)(H,21,23)/b20-9-/t16-/m1/s1
InChIKeyXAVXRYDAZDBIOX-PADWCVLASA-N
MW384.35 g/mol
LogP1.00
Rot. Bonds6

About (3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7514129) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is (3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7514129
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name(3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CNC(=O)[C@H]1COc2ccccc2O1)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O6/c23-17(21-20-9-12-5-7-13(8-6-12)22(25)26)10-19-18(24)16-11-27-14-3-1-2-4-15(14)28-16/h1-9,16H,10-11H2,(H,19,24)(H,21,23)/b20-9-/t16-/m1/s1
InChIKeyXAVXRYDAZDBIOX-PADWCVLASA-N
XLogP1.00
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
CID 4611704
(3R)-N-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136907738
(3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136911335
N-[2-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46859010
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2423250
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136774324

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7514129) is (3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(CNC(=O)[C@H]1COc2ccccc2O1)N/N=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XAVXRYDAZDBIOX-PADWCVLASA-N. The full InChI is InChI=1S/C18H16N4O6/c23-17(21-20-9-12-5-7-13(8-6-12)22(25)26)10-19-18(24)16-11-27-14-3-1-2-4-15(14)28-16/h1-9,16H,10-11H2,(H,19,24)(H,21,23)/b20-9-/t16-/m1/s1.
What are the key properties of (3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 384.35 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7514129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).