1,2-dimethoxy-4-(3-nitropropyl)benzene

C11H15NO4 — CID 25270254

IUPAC1,2-dimethoxy-4-(3-nitropropyl)benzene
SMILESCOc1ccc(CCC[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H15NO4/c1-15-10-6-5-9(8-11(10)16-2)4-3-7-12(13)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyMOZFAOLCMULKCH-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.91
Rot. Bonds6

About 1,2-dimethoxy-4-(3-nitropropyl)benzene

1,2-dimethoxy-4-(3-nitropropyl)benzene (PubChem CID 25270254) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1,2-dimethoxy-4-(3-nitropropyl)benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-(3-nitropropyl)benzene
PubChem CID25270254
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1,2-dimethoxy-4-(3-nitropropyl)benzene
SMILESCOc1ccc(CCC[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H15NO4/c1-15-10-6-5-9(8-11(10)16-2)4-3-7-12(13)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyMOZFAOLCMULKCH-UHFFFAOYSA-N
XLogP1.91
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951
bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
5-(3,4-dimethoxyphenyl)-N,N-bis[5-(3,4-dimethoxyphenyl)pentyl]pentan-1-amine
CID 57389908
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-(3-nitropropyl)benzene?
The IUPAC name of 1,2-dimethoxy-4-(3-nitropropyl)benzene (CID 25270254) is 1,2-dimethoxy-4-(3-nitropropyl)benzene.
What is the SMILES notation for 1,2-dimethoxy-4-(3-nitropropyl)benzene?
The canonical SMILES for 1,2-dimethoxy-4-(3-nitropropyl)benzene is COc1ccc(CCC[N+](=O)[O-])cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-(3-nitropropyl)benzene?
The InChIKey is MOZFAOLCMULKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-15-10-6-5-9(8-11(10)16-2)4-3-7-12(13)14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 1,2-dimethoxy-4-(3-nitropropyl)benzene?
1,2-dimethoxy-4-(3-nitropropyl)benzene has a molecular weight of 225.24 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-(3-nitropropyl)benzene is sourced from PubChem (CID 25270254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).