4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile

C20H20ClN3O4 — CID 133274696

IUPAC4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile
SMILESCOc1ccc(Cl)cc1C1(CNc2ccc(C#N)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C20H20ClN3O4/c1-27-19-5-3-15(21)11-16(19)20(6-8-28-9-7-20)13-23-17-4-2-14(12-22)10-18(17)24(25)26/h2-5,10-11,23H,6-9,13H2,1H3
InChIKeyLXZVZFUJBQTQAI-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.29
Rot. Bonds6

About 4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile

4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile (PubChem CID 133274696) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile
PubChem CID133274696
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile
SMILESCOc1ccc(Cl)cc1C1(CNc2ccc(C#N)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C20H20ClN3O4/c1-27-19-5-3-15(21)11-16(19)20(6-8-28-9-7-20)13-23-17-4-2-14(12-22)10-18(17)24(25)26/h2-5,10-11,23H,6-9,13H2,1H3
InChIKeyLXZVZFUJBQTQAI-UHFFFAOYSA-N
XLogP4.29
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone
CID 133274691
4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline
CID 103742963
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide
CID 86959987
2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide
CID 86839628
3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
CID 104762754
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide
CID 56586785
4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
CID 31664197
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 47959613
4-(4-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 115292235
(2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]propanamide
CID 119303817
3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide
CID 52756763
(3R)-3-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]oxolan-2-one
CID 95624551

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile (CID 133274696) is 4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile is COc1ccc(Cl)cc1C1(CNc2ccc(C#N)cc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of 4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile?
The InChIKey is LXZVZFUJBQTQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-27-19-5-3-15(21)11-16(19)20(6-8-28-9-7-20)13-23-17-4-2-14(12-22)10-18(17)24(25)26/h2-5,10-11,23H,6-9,13H2,1H3.
What are the key properties of 4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile?
4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile has a molecular weight of 401.85 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 133274696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).