5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid

C12H12N2O7 — CID 19348330

IUPAC5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid
SMILESCc1c([N+](=O)[O-])cc(C(=O)CCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O7/c1-7-9(13(18)19)5-8(6-10(7)14(20)21)11(15)3-2-4-12(16)17/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyFRBBPYPTZISQOT-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.25
Rot. Bonds7

About 5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid

5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid (PubChem CID 19348330) has the molecular formula C12H12N2O7 and a molecular weight of 296.23 g/mol. Its IUPAC name is 5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid
PubChem CID19348330
Molecular FormulaC12H12N2O7
Molecular Weight296.23 g/mol
Exact Mass296.06
IUPAC Name5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid
SMILESCc1c([N+](=O)[O-])cc(C(=O)CCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O7/c1-7-9(13(18)19)5-8(6-10(7)14(20)21)11(15)3-2-4-12(16)17/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyFRBBPYPTZISQOT-UHFFFAOYSA-N
XLogP2.25
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid
CID 174656927
4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid
CID 21450224
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid
CID 24727152
1-(3,4-dinitrophenyl)-4-methoxybutan-1-one
CID 162135365
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
CID 91718095
4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one
CID 94271537

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid (CID 19348330) is 5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid is Cc1c([N+](=O)[O-])cc(C(=O)CCCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid?
The InChIKey is FRBBPYPTZISQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7/c1-7-9(13(18)19)5-8(6-10(7)14(20)21)11(15)3-2-4-12(16)17/h5-6H,2-4H2,1H3,(H,16,17).
What are the key properties of 5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid?
5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid has a molecular weight of 296.23 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 19348330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).