hexanal;(2-nitrophenyl)-phenylmethanone

C19H21NO4 — CID 174285873

IUPAChexanal;(2-nitrophenyl)-phenylmethanone
SMILESCCCCCC=O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C6H12O/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-3-4-5-6-7/h1-9H;6H,2-5H2,1H3
InChIKeyHQBXYVVHZGTFMU-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.59
Rot. Bonds7

About hexanal;(2-nitrophenyl)-phenylmethanone

hexanal;(2-nitrophenyl)-phenylmethanone (PubChem CID 174285873) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is hexanal;(2-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Namehexanal;(2-nitrophenyl)-phenylmethanone
PubChem CID174285873
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namehexanal;(2-nitrophenyl)-phenylmethanone
SMILESCCCCCC=O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C6H12O/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-3-4-5-6-7/h1-9H;6H,2-5H2,1H3
InChIKeyHQBXYVVHZGTFMU-UHFFFAOYSA-N
XLogP4.59
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-nitrophenyl)-phenylmethanone;pentanal
CID 174293543
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
diphenylmethanone;heptanal;heptan-1-ol
CID 158829151
isothiocyanic acid;(2-nitrophenyl)-phenylmethanone
CID 174455888

Frequently Asked Questions

What is the IUPAC name of hexanal;(2-nitrophenyl)-phenylmethanone?
The IUPAC name of hexanal;(2-nitrophenyl)-phenylmethanone (CID 174285873) is hexanal;(2-nitrophenyl)-phenylmethanone.
What is the SMILES notation for hexanal;(2-nitrophenyl)-phenylmethanone?
The canonical SMILES for hexanal;(2-nitrophenyl)-phenylmethanone is CCCCCC=O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of hexanal;(2-nitrophenyl)-phenylmethanone?
The InChIKey is HQBXYVVHZGTFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C6H12O/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-3-4-5-6-7/h1-9H;6H,2-5H2,1H3.
What are the key properties of hexanal;(2-nitrophenyl)-phenylmethanone?
hexanal;(2-nitrophenyl)-phenylmethanone has a molecular weight of 327.38 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexanal;(2-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174285873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).