1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one

C14H18ClNO3 — CID 86245212

IUPAC1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one
SMILESCCCCCC(C[N+](=O)[O-])C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-2-3-4-5-12(10-16(18)19)14(17)11-6-8-13(15)9-7-11/h6-9,12H,2-5,10H2,1H3
InChIKeyBAWGOQYBHIXTOG-UHFFFAOYSA-N
MW283.75 g/mol
LogP4.00
Rot. Bonds8

About 1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one

1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one (PubChem CID 86245212) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one
PubChem CID86245212
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one
SMILESCCCCCC(C[N+](=O)[O-])C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-2-3-4-5-12(10-16(18)19)14(17)11-6-8-13(15)9-7-11/h6-9,12H,2-5,10H2,1H3
InChIKeyBAWGOQYBHIXTOG-UHFFFAOYSA-N
XLogP4.00
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-(4-chlorophenyl)-2-nitrobutan-1-one
CID 11601047
2-pentyl-1-phenylheptan-1-one
CID 67882345
2-(4-chlorobenzoyl)hexanoic acid
CID 67831538
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897
methyl 2-(nitromethyl)nonanoate
CID 12032445
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
1-(4-chlorophenyl)-2-[methyl(pentyl)amino]propan-1-one
CID 43796020
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one
CID 64639339
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one (CID 86245212) is 1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one is CCCCCC(C[N+](=O)[O-])C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one?
The InChIKey is BAWGOQYBHIXTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-2-3-4-5-12(10-16(18)19)14(17)11-6-8-13(15)9-7-11/h6-9,12H,2-5,10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one?
1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one has a molecular weight of 283.75 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one is sourced from PubChem (CID 86245212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).