2-(3-methoxy-2-nitrophenyl)propanal

C10H11NO4 — CID 134639975

IUPAC2-(3-methoxy-2-nitrophenyl)propanal
SMILESCOc1cccc(C(C)C=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-7(6-12)8-4-3-5-9(15-2)10(8)11(13)14/h3-7H,1-2H3
InChIKeySAMKIDKBKYSORW-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.91
Rot. Bonds4

About 2-(3-methoxy-2-nitrophenyl)propanal

2-(3-methoxy-2-nitrophenyl)propanal (PubChem CID 134639975) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-(3-methoxy-2-nitrophenyl)propanal.

Molecular Properties

Compound Name2-(3-methoxy-2-nitrophenyl)propanal
PubChem CID134639975
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-(3-methoxy-2-nitrophenyl)propanal
SMILESCOc1cccc(C(C)C=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-7(6-12)8-4-3-5-9(15-2)10(8)11(13)14/h3-7H,1-2H3
InChIKeySAMKIDKBKYSORW-UHFFFAOYSA-N
XLogP1.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-[3-(difluoromethoxy)-2-nitrophenyl]propanal
CID 134639737
2-(2-hydroxy-3-methoxyphenyl)propanal
CID 83828156
2-(2,5-dimethoxyphenyl)propanal
CID 596766
N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline
CID 113457847
[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate
CID 69337472
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate
CID 101033045
2-(2,4,5-trimethoxyphenyl)propanal
CID 46896304
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide
CID 32629259
1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486
2-(dimethoxymethyl)-6-methoxybenzaldehyde
CID 10443088
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2-nitrophenyl)propanal?
The IUPAC name of 2-(3-methoxy-2-nitrophenyl)propanal (CID 134639975) is 2-(3-methoxy-2-nitrophenyl)propanal.
What is the SMILES notation for 2-(3-methoxy-2-nitrophenyl)propanal?
The canonical SMILES for 2-(3-methoxy-2-nitrophenyl)propanal is COc1cccc(C(C)C=O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-2-nitrophenyl)propanal?
The InChIKey is SAMKIDKBKYSORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-7(6-12)8-4-3-5-9(15-2)10(8)11(13)14/h3-7H,1-2H3.
What are the key properties of 2-(3-methoxy-2-nitrophenyl)propanal?
2-(3-methoxy-2-nitrophenyl)propanal has a molecular weight of 209.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2-nitrophenyl)propanal is sourced from PubChem (CID 134639975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).