1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one

C12H14ClNO3 — CID 79580919

IUPAC1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO3/c1-8(2)12(15)6-3-9-7-10(13)4-5-11(9)14(16)17/h4-5,7-8H,3,6H2,1-2H3
InChIKeyMTXXCDYOZMKSSF-UHFFFAOYSA-N
MW255.70 g/mol
LogP3.41
Rot. Bonds5

About 1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one

1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one (PubChem CID 79580919) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
PubChem CID79580919
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO3/c1-8(2)12(15)6-3-9-7-10(13)4-5-11(9)14(16)17/h4-5,7-8H,3,6H2,1-2H3
InChIKeyMTXXCDYOZMKSSF-UHFFFAOYSA-N
XLogP3.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.41
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

(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
CID 18370599
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
CID 115472034
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
CID 79580937
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one
CID 103344135
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one (CID 79580919) is 1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one is CC(C)C(=O)CCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one?
The InChIKey is MTXXCDYOZMKSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(2)12(15)6-3-9-7-10(13)4-5-11(9)14(16)17/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one?
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one has a molecular weight of 255.70 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one is sourced from PubChem (CID 79580919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).