methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate

C12H14N2O4 — CID 68807753

IUPACmethyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O4/c1-13(2)8-11(12(15)18-3)9-4-6-10(7-5-9)14(16)17/h4-8H,1-3H3
InChIKeyHKCVPAOHRYMRRH-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.67
Rot. Bonds4

About methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate

methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate (PubChem CID 68807753) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate
PubChem CID68807753
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O4/c1-13(2)8-11(12(15)18-3)9-4-6-10(7-5-9)14(16)17/h4-8H,1-3H3
InChIKeyHKCVPAOHRYMRRH-UHFFFAOYSA-N
XLogP1.67
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one
CID 122509352
methyl 2-imino-2-(4-nitrophenyl)acetate
CID 130389033
[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate
CID 164685832
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate
CID 122397611
methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
methyl (Z)-3-(4-methoxy-N-methylanilino)-2-(4-methoxyphenyl)prop-2-enoate
CID 166437517
4-amino-N-methoxy-N-methylbenzamide;carbanide;methane;N-methoxy-N-methyl-4-nitrobenzamide;palladium
CID 162020244

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate (CID 68807753) is methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate is COC(=O)C(=CN(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate?
The InChIKey is HKCVPAOHRYMRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-13(2)8-11(12(15)18-3)9-4-6-10(7-5-9)14(16)17/h4-8H,1-3H3.
What are the key properties of methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate?
methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate has a molecular weight of 250.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 68807753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).