2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile

C14H16N2O5 — CID 65496510

IUPAC2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile
SMILESCOc1cc(CO)c([N+](=O)[O-])cc1OCC1(CC#N)CC1
InChIInChI=1S/C14H16N2O5/c1-20-12-6-10(8-17)11(16(18)19)7-13(12)21-9-14(2-3-14)4-5-15/h6-7,17H,2-4,8-9H2,1H3
InChIKeyZPWRPWILVFJYAW-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.17
Rot. Bonds7

About 2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 65496510) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID65496510
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile
SMILESCOc1cc(CO)c([N+](=O)[O-])cc1OCC1(CC#N)CC1
InChIInChI=1S/C14H16N2O5/c1-20-12-6-10(8-17)11(16(18)19)7-13(12)21-9-14(2-3-14)4-5-15/h6-7,17H,2-4,8-9H2,1H3
InChIKeyZPWRPWILVFJYAW-UHFFFAOYSA-N
XLogP2.17
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.17
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'}

Analyze 2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65494076
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 65497780
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65495440
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
CID 43311733
2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid
CID 107341391
(5-methoxy-2-nitro-4-prop-1-enoxyphenyl)methanol
CID 162372482
(4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol
CID 107007463
[5-methoxy-4-[(1-methylimidazol-2-yl)methoxy]-2-nitrophenyl]methanol
CID 43311683

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile (CID 65496510) is 2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile is COc1cc(CO)c([N+](=O)[O-])cc1OCC1(CC#N)CC1.
What is the InChIKey of 2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is ZPWRPWILVFJYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-20-12-6-10(8-17)11(16(18)19)7-13(12)21-9-14(2-3-14)4-5-15/h6-7,17H,2-4,8-9H2,1H3.
What are the key properties of 2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 292.29 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65496510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).