2-[(2-nitrophenyl)methylidene]pentanal

C12H13NO3 — CID 146503293

IUPAC2-[(2-nitrophenyl)methylidene]pentanal
SMILESCCCC(C=O)=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO3/c1-2-5-10(9-14)8-11-6-3-4-7-12(11)13(15)16/h3-4,6-9H,2,5H2,1H3
InChIKeyCQXJNZFVLPVMFZ-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.98
Rot. Bonds5

About 2-[(2-nitrophenyl)methylidene]pentanal

2-[(2-nitrophenyl)methylidene]pentanal (PubChem CID 146503293) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylidene]pentanal.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methylidene]pentanal
PubChem CID146503293
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-[(2-nitrophenyl)methylidene]pentanal
SMILESCCCC(C=O)=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO3/c1-2-5-10(9-14)8-11-6-3-4-7-12(11)13(15)16/h3-4,6-9H,2,5H2,1H3
InChIKeyCQXJNZFVLPVMFZ-UHFFFAOYSA-N
XLogP2.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylpent-1-enyl)-2-nitrobenzene
CID 158113954
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
ethanol;2-nitrobenzaldehyde
CID 175129011
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
ethane;2-nitrobenzaldehyde
CID 91029364
(E)-2,3-bis(2-nitrophenyl)prop-2-en-1-ol
CID 10542203
(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal
CID 114385835
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
sodium 2-nitrobenzaldehyde
CID 23669302
2-[3-(2-nitrophenyl)prop-2-enyl-propylamino]ethanol
CID 2845788
[(Z)-2-nitro-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 6443322

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methylidene]pentanal?
The IUPAC name of 2-[(2-nitrophenyl)methylidene]pentanal (CID 146503293) is 2-[(2-nitrophenyl)methylidene]pentanal.
What is the SMILES notation for 2-[(2-nitrophenyl)methylidene]pentanal?
The canonical SMILES for 2-[(2-nitrophenyl)methylidene]pentanal is CCCC(C=O)=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-nitrophenyl)methylidene]pentanal?
The InChIKey is CQXJNZFVLPVMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-5-10(9-14)8-11-6-3-4-7-12(11)13(15)16/h3-4,6-9H,2,5H2,1H3.
What are the key properties of 2-[(2-nitrophenyl)methylidene]pentanal?
2-[(2-nitrophenyl)methylidene]pentanal has a molecular weight of 219.24 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methylidene]pentanal is sourced from PubChem (CID 146503293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).