2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one

C19H20N2O4 — CID 142732756

IUPAC2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one
SMILESCCCCCC(=NO)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O4/c1-2-3-4-5-18(20-23)19(22)16-8-6-14(7-9-16)15-10-12-17(13-11-15)21(24)25/h6-13,23H,2-5H2,1H3
InChIKeyQZANRZMCAAPLAT-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.86
Rot. Bonds8

About 2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one

2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one (PubChem CID 142732756) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one.

Molecular Properties

Compound Name2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one
PubChem CID142732756
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one
SMILESCCCCCC(=NO)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O4/c1-2-3-4-5-18(20-23)19(22)16-8-6-14(7-9-16)15-10-12-17(13-11-15)21(24)25/h6-13,23H,2-5H2,1H3
InChIKeyQZANRZMCAAPLAT-UHFFFAOYSA-N
XLogP4.86
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyimino-1-(4-nitrophenyl)hexan-1-one
CID 174584946
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]propan-1-one
CID 142723020
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate
CID 118054158
4-nitro-N-octadecanoylbenzamide
CID 102032095
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one
CID 166441545
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
S-octyl 4-nitrobenzenecarbothioate
CID 12809680

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one?
The IUPAC name of 2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one (CID 142732756) is 2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one.
What is the SMILES notation for 2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one?
The canonical SMILES for 2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one is CCCCCC(=NO)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one?
The InChIKey is QZANRZMCAAPLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-3-4-5-18(20-23)19(22)16-8-6-14(7-9-16)15-10-12-17(13-11-15)21(24)25/h6-13,23H,2-5H2,1H3.
What are the key properties of 2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one?
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one has a molecular weight of 340.38 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one is sourced from PubChem (CID 142732756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).