1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol

C14H13N3O7 — CID 141452014

IUPAC1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol
SMILESCc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])Cc1ccccc1O
InChIInChI=1S/C7H6N2O4.C7H7NO3/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;9-7-4-2-1-3-6(7)5-8(10)11/h2-4H,1H3;1-4,9H,5H2
InChIKeyPWCVDOCTERMBAM-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.98
Rot. Bonds4

About 1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol

1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol (PubChem CID 141452014) has the molecular formula C14H13N3O7 and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol.

Molecular Properties

Compound Name1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol
PubChem CID141452014
Molecular FormulaC14H13N3O7
Molecular Weight335.27 g/mol
Exact Mass335.08
IUPAC Name1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol
SMILESCc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])Cc1ccccc1O
InChIInChI=1S/C7H6N2O4.C7H7NO3/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;9-7-4-2-1-3-6(7)5-8(10)11/h2-4H,1H3;1-4,9H,5H2
InChIKeyPWCVDOCTERMBAM-UHFFFAOYSA-N
XLogP2.98
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
methanol;2-nitrophenol
CID 157303764
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol
CID 161096092
2,3-dinitrophenol;1H-pyrrole
CID 141490929
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
disodium;hydride;2-nitrophenol
CID 174745512
2,3-dinitrophenol;2,3,4-trinitrophenol
CID 88658203
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol?
The IUPAC name of 1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol (CID 141452014) is 1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol.
What is the SMILES notation for 1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol?
The canonical SMILES for 1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol is Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])Cc1ccccc1O.
What is the InChIKey of 1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol?
The InChIKey is PWCVDOCTERMBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4.C7H7NO3/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;9-7-4-2-1-3-6(7)5-8(10)11/h2-4H,1H3;1-4,9H,5H2.
What are the key properties of 1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol?
1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol has a molecular weight of 335.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol is sourced from PubChem (CID 141452014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).