methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate

C12H13NO6 — CID 19801836

IUPACmethyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
SMILESCOCOc1ccc(/C=C/C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c1-17-8-19-11-5-3-9(4-6-12(14)18-2)7-10(11)13(15)16/h3-7H,8H2,1-2H3/b6-4+
InChIKeyWAMLPUXAXKAAKS-GQCTYLIASA-N
MW267.24 g/mol
LogP1.76
Rot. Bonds6

About methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate (PubChem CID 19801836) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
PubChem CID19801836
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Namemethyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
SMILESCOCOc1ccc(/C=C/C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c1-17-8-19-11-5-3-9(4-6-12(14)18-2)7-10(11)13(15)16/h3-7H,8H2,1-2H3/b6-4+
InChIKeyWAMLPUXAXKAAKS-GQCTYLIASA-N
XLogP1.76
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene
CID 68976724
methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate
CID 19594562
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863
(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enehydrazide
CID 91684043
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
CID 173173903
methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate
CID 169479660
(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 81114819
(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate (CID 19801836) is methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate is COCOc1ccc(/C=C/C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate?
The InChIKey is WAMLPUXAXKAAKS-GQCTYLIASA-N. The full InChI is InChI=1S/C12H13NO6/c1-17-8-19-11-5-3-9(4-6-12(14)18-2)7-10(11)13(15)16/h3-7H,8H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate has a molecular weight of 267.24 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 19801836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).