4-nitro-3-phenylbutanal

C10H11NO3 — CID 75046041

IUPAC4-nitro-3-phenylbutanal
SMILESO=CCC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H11NO3/c12-7-6-10(8-11(13)14)9-4-2-1-3-5-9/h1-5,7,10H,6,8H2
InChIKeyNMYRRLFCAWZDAL-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.64
Rot. Bonds5

About 4-nitro-3-phenylbutanal

4-nitro-3-phenylbutanal (PubChem CID 75046041) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 4-nitro-3-phenylbutanal.

Molecular Properties

Compound Name4-nitro-3-phenylbutanal
PubChem CID75046041
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name4-nitro-3-phenylbutanal
SMILESO=CCC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H11NO3/c12-7-6-10(8-11(13)14)9-4-2-1-3-5-9/h1-5,7,10H,6,8H2
InChIKeyNMYRRLFCAWZDAL-UHFFFAOYSA-N
XLogP1.64
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane
CID 159653102
3-naphthalen-2-yl-4-nitrobutanal
CID 74350095
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(2-nitro-1-phenylethyl)benzene
CID 11521460
trimethyl-(3-nitro-2-phenylpropyl)silane
CID 15526873
(3R)-3-phenylpentanal
CID 12598589
CID 46844222
CID 46844222
(3S)-3-phenylhex-5-enal
CID 11229081
(3S,4S)-4-nitro-3-phenylpentanal
CID 102374569
(2-nitro-1-phenylethyl) formate
CID 57260888
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-phenylbutanal?
The IUPAC name of 4-nitro-3-phenylbutanal (CID 75046041) is 4-nitro-3-phenylbutanal.
What is the SMILES notation for 4-nitro-3-phenylbutanal?
The canonical SMILES for 4-nitro-3-phenylbutanal is O=CCC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4-nitro-3-phenylbutanal?
The InChIKey is NMYRRLFCAWZDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c12-7-6-10(8-11(13)14)9-4-2-1-3-5-9/h1-5,7,10H,6,8H2.
What are the key properties of 4-nitro-3-phenylbutanal?
4-nitro-3-phenylbutanal has a molecular weight of 193.20 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-phenylbutanal is sourced from PubChem (CID 75046041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).