N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine

C17H16N2O4 — CID 7182744

IUPACN-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine
SMILESC[C@H](/N=C/c1cccc([N+](=O)[O-])c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H16N2O4/c1-12(17-11-22-15-7-2-3-8-16(15)23-17)18-10-13-5-4-6-14(9-13)19(20)21/h2-10,12,17H,11H2,1H3/b18-10+/t12-,17+/m0/s1
InChIKeyHAHZFCSYJIIQEB-HIQWFDKSSA-N
MW312.33 g/mol
LogP3.24
Rot. Bonds4

About N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine

N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine (PubChem CID 7182744) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine
PubChem CID7182744
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine
SMILESC[C@H](/N=C/c1cccc([N+](=O)[O-])c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H16N2O4/c1-12(17-11-22-15-7-2-3-8-16(15)23-17)18-10-13-5-4-6-14(9-13)19(20)21/h2-10,12,17H,11H2,1H3/b18-10+/t12-,17+/m0/s1
InChIKeyHAHZFCSYJIIQEB-HIQWFDKSSA-N
XLogP3.24
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol
CID 870958
2-[(3-nitrophenyl)methylideneamino]propanoic acid
CID 122707222
(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine
CID 823283
N-[(3-nitrophenyl)methylideneamino]-N-phenylaniline
CID 2850900
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine
CID 16545564
(2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol
CID 7350978
N-[(3-nitrophenyl)methylidene]benzenesulfonamide
CID 85437032
1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine
CID 139068600
1-(3-nitrophenyl)-N-pyridin-2-ylmethanimine
CID 692052
N-(2-fluoro-5-nitrophenyl)-1-(3-nitrophenyl)methanimine
CID 5105784

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine?
The IUPAC name of N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine (CID 7182744) is N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine?
The canonical SMILES for N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine is C[C@H](/N=C/c1cccc([N+](=O)[O-])c1)[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine?
The InChIKey is HAHZFCSYJIIQEB-HIQWFDKSSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-12(17-11-22-15-7-2-3-8-16(15)23-17)18-10-13-5-4-6-14(9-13)19(20)21/h2-10,12,17H,11H2,1H3/b18-10+/t12-,17+/m0/s1.
What are the key properties of N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine?
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine has a molecular weight of 312.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 7182744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).