N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine

C20H16Cl2N4O6 — CID 101197324

IUPACN-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(Cl)c1/C=N/[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2/N=C/c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H16Cl2N4O6/c21-13-3-1-5-17(25(27)28)11(13)7-23-15-9-31-20-16(10-32-19(15)20)24-8-12-14(22)4-2-6-18(12)26(29)30/h1-8,15-16,19-20H,9-10H2/b23-7+,24-8+/t15-,16-,19+,20+/m0/s1
InChIKeyAKDMWSYTNQQJTO-QEVXJYSTSA-N
MW479.28 g/mol
LogP3.88
Rot. Bonds6

About N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine

N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine (PubChem CID 101197324) has the molecular formula C20H16Cl2N4O6 and a molecular weight of 479.28 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine
PubChem CID101197324
Molecular FormulaC20H16Cl2N4O6
Molecular Weight479.28 g/mol
Exact Mass478.04
IUPAC NameN-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(Cl)c1/C=N/[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2/N=C/c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H16Cl2N4O6/c21-13-3-1-5-17(25(27)28)11(13)7-23-15-9-31-20-16(10-32-19(15)20)24-8-12-14(22)4-2-6-18(12)26(29)30/h1-8,15-16,19-20H,9-10H2/b23-7+,24-8+/t15-,16-,19+,20+/m0/s1
InChIKeyAKDMWSYTNQQJTO-QEVXJYSTSA-N
XLogP3.88
TPSA129.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine with MolForge

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Related Compounds

1-(2-chloro-6-nitrophenyl)-N-pyridin-3-ylmethanimine
CID 169152049
N-[(E)-(2-chloro-6-nitrophenyl)methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 140896143
3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
CID 53401627
(2,6-dinitrophenyl)methylidenehydrazine
CID 168530907
3-chloro-6-nitrophthalaldehyde
CID 171006758
(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid
CID 170873125
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-chloro-2-nitrobenzene;methanol
CID 157371441
1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine
CID 58607318
2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-1-chloro-3-nitrobenzene
CID 101388082
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
(Z)-3-(2-chloro-6-nitrophenyl)imino-2-cyclopropylprop-1-en-1-amine
CID 176710999

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine?
The IUPAC name of N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine (CID 101197324) is N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine is O=[N+]([O-])c1cccc(Cl)c1/C=N/[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2/N=C/c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine?
The InChIKey is AKDMWSYTNQQJTO-QEVXJYSTSA-N. The full InChI is InChI=1S/C20H16Cl2N4O6/c21-13-3-1-5-17(25(27)28)11(13)7-23-15-9-31-20-16(10-32-19(15)20)24-8-12-14(22)4-2-6-18(12)26(29)30/h1-8,15-16,19-20H,9-10H2/b23-7+,24-8+/t15-,16-,19+,20+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine?
N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine has a molecular weight of 479.28 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-6-[(2-chloro-6-nitrophenyl)methylideneamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-(2-chloro-6-nitrophenyl)methanimine is sourced from PubChem (CID 101197324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).