1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde

C20H22N2O6 — CID 175145304

IUPAC1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde
SMILESCOc1ccc([N+](=O)[O-])cc1OCc1ccccc1.O=CC1CCCN1C=O
InChIInChI=1S/C14H13NO4.C6H9NO2/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11;8-4-6-2-1-3-7(6)5-9/h2-9H,10H2,1H3;4-6H,1-3H2
InChIKeyHFIIGKYTDDLCDT-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.99
Rot. Bonds7

About 1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde

1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde (PubChem CID 175145304) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde.

Molecular Properties

Compound Name1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde
PubChem CID175145304
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde
SMILESCOc1ccc([N+](=O)[O-])cc1OCc1ccccc1.O=CC1CCCN1C=O
InChIInChI=1S/C14H13NO4.C6H9NO2/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11;8-4-6-2-1-3-7(6)5-9/h2-9H,10H2,1H3;4-6H,1-3H2
InChIKeyHFIIGKYTDDLCDT-UHFFFAOYSA-N
XLogP2.99
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4279477
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931900
2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene
CID 171774334
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine
CID 146317632
4-[(2-methoxy-5-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
CID 8946764
2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde
CID 87886391
1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidin-2-amine
CID 91509694

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde?
The IUPAC name of 1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde (CID 175145304) is 1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde.
What is the SMILES notation for 1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde?
The canonical SMILES for 1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde is COc1ccc([N+](=O)[O-])cc1OCc1ccccc1.O=CC1CCCN1C=O.
What is the InChIKey of 1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde?
The InChIKey is HFIIGKYTDDLCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4.C6H9NO2/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11;8-4-6-2-1-3-7(6)5-9/h2-9H,10H2,1H3;4-6H,1-3H2.
What are the key properties of 1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde?
1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde has a molecular weight of 386.40 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde is sourced from PubChem (CID 175145304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).