4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate

C25H30N2O8 — CID 158827062

IUPAC4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate
SMILESCC1(Cc2ccc(O)c([N+](=O)[O-])c2)CC1.COC(=O)COc1ccc(CC2(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5.C11H13NO3/c1-14(5-6-14)8-10-3-4-12(11(7-10)15(17)18)20-9-13(16)19-2;1-11(4-5-11)7-8-2-3-10(13)9(6-8)12(14)15/h3-4,7H,5-6,8-9H2,1-2H3;2-3,6,13H,4-5,7H2,1H3
InChIKeyIWOWYKYATKZXIP-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.13
Rot. Bonds9

About 4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate

4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate (PubChem CID 158827062) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate.

Molecular Properties

Compound Name4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate
PubChem CID158827062
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate
SMILESCC1(Cc2ccc(O)c([N+](=O)[O-])c2)CC1.COC(=O)COc1ccc(CC2(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5.C11H13NO3/c1-14(5-6-14)8-10-3-4-12(11(7-10)15(17)18)20-9-13(16)19-2;1-11(4-5-11)7-8-2-3-10(13)9(6-8)12(14)15/h3-4,7H,5-6,8-9H2,1-2H3;2-3,6,13H,4-5,7H2,1H3
InChIKeyIWOWYKYATKZXIP-UHFFFAOYSA-N
XLogP5.13
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate 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

methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
CID 120839464
methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
CID 120842355
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837640
methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120839066
methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate
CID 118278448
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120843335
methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate
CID 120844406
tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate
CID 139991793

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate?
The IUPAC name of 4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate (CID 158827062) is 4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate.
What is the SMILES notation for 4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate?
The canonical SMILES for 4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate is CC1(Cc2ccc(O)c([N+](=O)[O-])c2)CC1.COC(=O)COc1ccc(CC2(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate?
The InChIKey is IWOWYKYATKZXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5.C11H13NO3/c1-14(5-6-14)8-10-3-4-12(11(7-10)15(17)18)20-9-13(16)19-2;1-11(4-5-11)7-8-2-3-10(13)9(6-8)12(14)15/h3-4,7H,5-6,8-9H2,1-2H3;2-3,6,13H,4-5,7H2,1H3.
What are the key properties of 4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate?
4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate has a molecular weight of 486.52 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate is sourced from PubChem (CID 158827062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).