1-[(2-nitrophenyl)methoxy]heptan-2-one

C14H19NO4 — CID 70357345

IUPAC1-[(2-nitrophenyl)methoxy]heptan-2-one
SMILESCCCCCC(=O)COCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-2-3-4-8-13(16)11-19-10-12-7-5-6-9-14(12)15(17)18/h5-7,9H,2-4,8,10-11H2,1H3
InChIKeyPNDGUUBJAVDOMM-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.26
Rot. Bonds9

About 1-[(2-nitrophenyl)methoxy]heptan-2-one

1-[(2-nitrophenyl)methoxy]heptan-2-one (PubChem CID 70357345) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methoxy]heptan-2-one.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methoxy]heptan-2-one
PubChem CID70357345
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-[(2-nitrophenyl)methoxy]heptan-2-one
SMILESCCCCCC(=O)COCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-2-3-4-8-13(16)11-19-10-12-7-5-6-9-14(12)15(17)18/h5-7,9H,2-4,8,10-11H2,1H3
InChIKeyPNDGUUBJAVDOMM-UHFFFAOYSA-N
XLogP3.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-nitrophenyl)heptan-4-one
CID 63061957
methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate
CID 24749858
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954384
5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954382
5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954737
(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate
CID 122693836
(2-nitrophenyl)methoxymethanamine
CID 175012109
(2-nitrophenyl) hexadecanoate
CID 4072416
(2-nitrophenyl)methyl N,N-di(nonan-4-yl)carbamate
CID 122693825
1-methoxy-3-(2-nitrophenyl)propan-2-one
CID 63198880
N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methoxy]heptan-2-one?
The IUPAC name of 1-[(2-nitrophenyl)methoxy]heptan-2-one (CID 70357345) is 1-[(2-nitrophenyl)methoxy]heptan-2-one.
What is the SMILES notation for 1-[(2-nitrophenyl)methoxy]heptan-2-one?
The canonical SMILES for 1-[(2-nitrophenyl)methoxy]heptan-2-one is CCCCCC(=O)COCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-nitrophenyl)methoxy]heptan-2-one?
The InChIKey is PNDGUUBJAVDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-3-4-8-13(16)11-19-10-12-7-5-6-9-14(12)15(17)18/h5-7,9H,2-4,8,10-11H2,1H3.
What are the key properties of 1-[(2-nitrophenyl)methoxy]heptan-2-one?
1-[(2-nitrophenyl)methoxy]heptan-2-one has a molecular weight of 265.31 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methoxy]heptan-2-one is sourced from PubChem (CID 70357345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).