1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene

C11H14N2O5 — CID 134985620

IUPAC1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene
SMILESCOc1ccc(C(N=O)C(C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H14N2O5/c1-7(13(15)16)11(12-14)8-4-5-9(17-2)10(6-8)18-3/h4-7,11H,1-3H3
InChIKeyOVRSONVEITXLKA-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.18
Rot. Bonds6

About 1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene

1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene (PubChem CID 134985620) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene
PubChem CID134985620
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene
SMILESCOc1ccc(C(N=O)C(C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H14N2O5/c1-7(13(15)16)11(12-14)8-4-5-9(17-2)10(6-8)18-3/h4-7,11H,1-3H3
InChIKeyOVRSONVEITXLKA-UHFFFAOYSA-N
XLogP2.18
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
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

[(3,4-dimethoxyphenyl)-nitromethyl] formate
CID 19385042
[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407
4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene
CID 13020595
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014
1,2-dimethoxy-4-(3-methylbutan-2-yl)benzene
CID 23378350
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
N-[(1R,3S)-3-acetamido-1,3-bis(3,4-dimethoxyphenyl)propyl]acetamide
CID 14816122

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene?
The IUPAC name of 1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene (CID 134985620) is 1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene.
What is the SMILES notation for 1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene?
The canonical SMILES for 1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene is COc1ccc(C(N=O)C(C)[N+](=O)[O-])cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene?
The InChIKey is OVRSONVEITXLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7(13(15)16)11(12-14)8-4-5-9(17-2)10(6-8)18-3/h4-7,11H,1-3H3.
What are the key properties of 1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene?
1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene has a molecular weight of 254.24 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene is sourced from PubChem (CID 134985620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).