N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine

C16H16N2O4 — CID 129194478

IUPACN-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine
SMILESC=NCc1ccc(OCc2ccccc2)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-17-10-13-8-9-14(16(21-2)15(13)18(19)20)22-11-12-6-4-3-5-7-12/h3-9H,1,10-11H2,2H3
InChIKeyLQTAVRSSIORMQK-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.38
Rot. Bonds7

About N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine

N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine (PubChem CID 129194478) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine.

Molecular Properties

Compound NameN-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine
PubChem CID129194478
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine
SMILESC=NCc1ccc(OCc2ccccc2)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-17-10-13-8-9-14(16(21-2)15(13)18(19)20)22-11-12-6-4-3-5-7-12/h3-9H,1,10-11H2,2H3
InChIKeyLQTAVRSSIORMQK-UHFFFAOYSA-N
XLogP3.38
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.38
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

3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-iodo-2-nitro-3-phenylmethoxybenzene
CID 134860579
1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
CID 10743231
1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone
CID 91863246
(2,6-dimethoxy-3-phenylmethoxyphenyl)methanamine;hydrochloride
CID 69114272
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
CID 146529231
ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate
CID 139724453
1-ethenyl-2-methoxy-3-phenylmethoxybenzene
CID 23251754
2-amino-3-methoxy-4-phenylmethoxybenzaldehyde
CID 137428196

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine?
The IUPAC name of N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine (CID 129194478) is N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine.
What is the SMILES notation for N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine?
The canonical SMILES for N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine is C=NCc1ccc(OCc2ccccc2)c(OC)c1[N+](=O)[O-].
What is the InChIKey of N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine?
The InChIKey is LQTAVRSSIORMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-17-10-13-8-9-14(16(21-2)15(13)18(19)20)22-11-12-6-4-3-5-7-12/h3-9H,1,10-11H2,2H3.
What are the key properties of N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine?
N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine has a molecular weight of 300.31 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine is sourced from PubChem (CID 129194478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).