(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal

C10H9NO4 — CID 5381132

IUPAC(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C/C=O
InChIInChI=1S/C10H9NO4/c1-15-10-5-4-9(11(13)14)7-8(10)3-2-6-12/h2-7H,1H3/b3-2+
InChIKeyQBMUNVBXMCDJGG-NSCUHMNNSA-N
MW207.19 g/mol
LogP1.82
Rot. Bonds4

About (E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal

(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal (PubChem CID 5381132) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is (E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
PubChem CID5381132
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C/C=O
InChIInChI=1S/C10H9NO4/c1-15-10-5-4-9(11(13)14)7-8(10)3-2-6-12/h2-7H,1H3/b3-2+
InChIKeyQBMUNVBXMCDJGG-NSCUHMNNSA-N
XLogP1.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.82
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

3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
2-methoxy-4-nitrobenzaldehyde
CID 2759599
(E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 141043146
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
2-methoxy-4-nitrobenzenethiol
CID 22148741
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene
CID 170498122
1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617567
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal?
The IUPAC name of (E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal (CID 5381132) is (E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal?
The canonical SMILES for (E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal is COc1ccc([N+](=O)[O-])cc1/C=C/C=O.
What is the InChIKey of (E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal?
The InChIKey is QBMUNVBXMCDJGG-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-10-5-4-9(11(13)14)7-8(10)3-2-6-12/h2-7H,1H3/b3-2+.
What are the key properties of (E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal?
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal has a molecular weight of 207.19 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal is sourced from PubChem (CID 5381132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).