2-chloro-1-(4-nitrophenyl)hexan-1-one

C12H14ClNO3 — CID 174799830

IUPAC2-chloro-1-(4-nitrophenyl)hexan-1-one
SMILESCCCCC(Cl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14ClNO3/c1-2-3-4-11(13)12(15)9-5-7-10(8-6-9)14(16)17/h5-8,11H,2-4H2,1H3
InChIKeyJYYUKTGGZSRLFZ-UHFFFAOYSA-N
MW255.70 g/mol
LogP3.58
Rot. Bonds6

About 2-chloro-1-(4-nitrophenyl)hexan-1-one

2-chloro-1-(4-nitrophenyl)hexan-1-one (PubChem CID 174799830) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-chloro-1-(4-nitrophenyl)hexan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-nitrophenyl)hexan-1-one
PubChem CID174799830
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-chloro-1-(4-nitrophenyl)hexan-1-one
SMILESCCCCC(Cl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14ClNO3/c1-2-3-4-11(13)12(15)9-5-7-10(8-6-9)14(16)17/h5-8,11H,2-4H2,1H3
InChIKeyJYYUKTGGZSRLFZ-UHFFFAOYSA-N
XLogP3.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-bromo-1-(4-nitrophenyl)pentan-1-one
CID 11666378
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946
1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione
CID 175322879
2-ethylhexyl 4-nitrobenzoate
CID 591313
2-(4-nitrophenyl)heptanoic acid
CID 18177956
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
CID 70960327
1-hexan-2-yl-4-nitrobenzene
CID 57119541
1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one
CID 70539289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-nitrophenyl)hexan-1-one?
The IUPAC name of 2-chloro-1-(4-nitrophenyl)hexan-1-one (CID 174799830) is 2-chloro-1-(4-nitrophenyl)hexan-1-one.
What is the SMILES notation for 2-chloro-1-(4-nitrophenyl)hexan-1-one?
The canonical SMILES for 2-chloro-1-(4-nitrophenyl)hexan-1-one is CCCCC(Cl)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-1-(4-nitrophenyl)hexan-1-one?
The InChIKey is JYYUKTGGZSRLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-3-4-11(13)12(15)9-5-7-10(8-6-9)14(16)17/h5-8,11H,2-4H2,1H3.
What are the key properties of 2-chloro-1-(4-nitrophenyl)hexan-1-one?
2-chloro-1-(4-nitrophenyl)hexan-1-one has a molecular weight of 255.70 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-nitrophenyl)hexan-1-one is sourced from PubChem (CID 174799830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).