1-(2-nitrophenyl)heptan-4-one

C13H17NO3 — CID 63061957

IUPAC1-(2-nitrophenyl)heptan-4-one
SMILESCCCC(=O)CCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO3/c1-2-6-12(15)9-5-8-11-7-3-4-10-13(11)14(16)17/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyNXEHSWUDZXJWCB-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.29
Rot. Bonds7

About 1-(2-nitrophenyl)heptan-4-one

1-(2-nitrophenyl)heptan-4-one (PubChem CID 63061957) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(2-nitrophenyl)heptan-4-one.

Molecular Properties

Compound Name1-(2-nitrophenyl)heptan-4-one
PubChem CID63061957
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(2-nitrophenyl)heptan-4-one
SMILESCCCC(=O)CCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO3/c1-2-6-12(15)9-5-8-11-7-3-4-10-13(11)14(16)17/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyNXEHSWUDZXJWCB-UHFFFAOYSA-N
XLogP3.29
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-nitrophenyl)methoxy]heptan-2-one
CID 70357345
1-(4-bromoheptyl)-2-nitrobenzene
CID 55219833
N-benzyl-4-(2-nitrophenyl)butanamide
CID 118501248
phosphono 4-(2-nitrophenyl)butanoate
CID 175249180
3-(2-nitrophenyl)propan-1-amine
CID 15715793
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
N-(4-anilinophenyl)-4-(2-nitrophenyl)butanamide
CID 141025082
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
methanol;(2-nitrophenyl)methanol
CID 70046885
methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate
CID 24749858

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)heptan-4-one?
The IUPAC name of 1-(2-nitrophenyl)heptan-4-one (CID 63061957) is 1-(2-nitrophenyl)heptan-4-one.
What is the SMILES notation for 1-(2-nitrophenyl)heptan-4-one?
The canonical SMILES for 1-(2-nitrophenyl)heptan-4-one is CCCC(=O)CCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)heptan-4-one?
The InChIKey is NXEHSWUDZXJWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-6-12(15)9-5-8-11-7-3-4-10-13(11)14(16)17/h3-4,7,10H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(2-nitrophenyl)heptan-4-one?
1-(2-nitrophenyl)heptan-4-one has a molecular weight of 235.28 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)heptan-4-one is sourced from PubChem (CID 63061957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).