methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate

C24H27NO8 — CID 159144289

IUPACmethyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(OC)c([N+](=O)[O-])c2)CC1.COC(=O)C1(c2ccc(OC)cc2)CC1
InChIInChI=1S/C12H13NO5.C12H14O3/c1-17-10-4-3-8(7-9(10)13(15)16)12(5-6-12)11(14)18-2;1-14-10-5-3-9(4-6-10)12(7-8-12)11(13)15-2/h3-4,7H,5-6H2,1-2H3;3-6H,7-8H2,1-2H3
InChIKeyKIMFSUIXYBDPGU-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.71
Rot. Bonds7

About methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate

methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 159144289) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate
PubChem CID159144289
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Namemethyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(OC)c([N+](=O)[O-])c2)CC1.COC(=O)C1(c2ccc(OC)cc2)CC1
InChIInChI=1S/C12H13NO5.C12H14O3/c1-17-10-4-3-8(7-9(10)13(15)16)12(5-6-12)11(14)18-2;1-14-10-5-3-9(4-6-10)12(7-8-12)11(13)15-2/h3-4,7H,5-6H2,1-2H3;3-6H,7-8H2,1-2H3
InChIKeyKIMFSUIXYBDPGU-UHFFFAOYSA-N
XLogP3.71
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
CID 59129309
methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963863
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336
1-amino-N-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxamide
CID 113385263
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate
CID 10539552
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate (CID 159144289) is methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(OC)c([N+](=O)[O-])c2)CC1.COC(=O)C1(c2ccc(OC)cc2)CC1.
What is the InChIKey of methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is KIMFSUIXYBDPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5.C12H14O3/c1-17-10-4-3-8(7-9(10)13(15)16)12(5-6-12)11(14)18-2;1-14-10-5-3-9(4-6-10)12(7-8-12)11(13)15-2/h3-4,7H,5-6H2,1-2H3;3-6H,7-8H2,1-2H3.
What are the key properties of methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate?
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 159144289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).