(Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal

C12H13NO4 — CID 176672805

IUPAC(Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal
SMILESCOc1ccc(/C(C)=C(/C)C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-8(7-14)9(2)10-4-5-12(17-3)11(6-10)13(15)16/h4-7H,1-3H3/b9-8-
InChIKeyGOIUFZMGIMPTNG-HJWRWDBZSA-N
MW235.24 g/mol
LogP2.60
Rot. Bonds4

About (Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal

(Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal (PubChem CID 176672805) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal.

Molecular Properties

Compound Name(Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal
PubChem CID176672805
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal
SMILESCOc1ccc(/C(C)=C(/C)C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-8(7-14)9(2)10-4-5-12(17-3)11(6-10)13(15)16/h4-7H,1-3H3/b9-8-
InChIKeyGOIUFZMGIMPTNG-HJWRWDBZSA-N
XLogP2.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
4-methoxy-3-nitrobenzaldehyde
CID 700608
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289
3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 69205614
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
(2,4-dimethylphenyl)-(4-methoxy-3-nitrophenyl)methanone
CID 91678423

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal?
The IUPAC name of (Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal (CID 176672805) is (Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal.
What is the SMILES notation for (Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal?
The canonical SMILES for (Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal is COc1ccc(/C(C)=C(/C)C=O)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal?
The InChIKey is GOIUFZMGIMPTNG-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(7-14)9(2)10-4-5-12(17-3)11(6-10)13(15)16/h4-7H,1-3H3/b9-8-.
What are the key properties of (Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal?
(Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal has a molecular weight of 235.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal is sourced from PubChem (CID 176672805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).