3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one

C13H16ClNO3 — CID 63747350

IUPAC3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one
SMILESCC(=O)C(Cc1c(Cl)cccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H16ClNO3/c1-8(2)10(9(3)16)7-11-12(14)5-4-6-13(11)15(17)18/h4-6,8,10H,7H2,1-3H3
InChIKeyWNEMLDQSJHDTTB-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.65
Rot. Bonds5

About 3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one

3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one (PubChem CID 63747350) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one
PubChem CID63747350
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one
SMILESCC(=O)C(Cc1c(Cl)cccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H16ClNO3/c1-8(2)10(9(3)16)7-11-12(14)5-4-6-13(11)15(17)18/h4-6,8,10H,7H2,1-3H3
InChIKeyWNEMLDQSJHDTTB-UHFFFAOYSA-N
XLogP3.65
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.65
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

2-[(2-chloro-6-nitrophenyl)methyl]-3-methylbutanoic acid
CID 55243228
methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
CID 21327869
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
CID 63745830
1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol
CID 55241491
2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene
CID 63746013
4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 63747177
1-(2-chloro-6-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 63745481
3-(aminomethyl)-4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-ol
CID 65393412
2-[(2-chloro-6-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 63745631

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one?
The IUPAC name of 3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one (CID 63747350) is 3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one?
The canonical SMILES for 3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one is CC(=O)C(Cc1c(Cl)cccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one?
The InChIKey is WNEMLDQSJHDTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8(2)10(9(3)16)7-11-12(14)5-4-6-13(11)15(17)18/h4-6,8,10H,7H2,1-3H3.
What are the key properties of 3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one?
3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one has a molecular weight of 269.73 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one is sourced from PubChem (CID 63747350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).