[(3,4-dimethoxyphenyl)-nitromethyl] carbamate

C10H12N2O6 — CID 57260971

IUPAC[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
SMILESCOc1ccc(C(OC(N)=O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C10H12N2O6/c1-16-7-4-3-6(5-8(7)17-2)9(12(14)15)18-10(11)13/h3-5,9H,1-2H3,(H2,11,13)
InChIKeyQAUKKZUTUHHQJS-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.07
Rot. Bonds5

About [(3,4-dimethoxyphenyl)-nitromethyl] carbamate

[(3,4-dimethoxyphenyl)-nitromethyl] carbamate (PubChem CID 57260971) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is [(3,4-dimethoxyphenyl)-nitromethyl] carbamate.

Molecular Properties

Compound Name[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
PubChem CID57260971
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
SMILESCOc1ccc(C(OC(N)=O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C10H12N2O6/c1-16-7-4-3-6(5-8(7)17-2)9(12(14)15)18-10(11)13/h3-5,9H,1-2H3,(H2,11,13)
InChIKeyQAUKKZUTUHHQJS-UHFFFAOYSA-N
XLogP1.07
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

[[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid
CID 19936032
[(3,4-dimethoxyphenyl)-nitromethyl] formate
CID 19385042
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
(2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol
CID 22856144
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate
CID 134109071
1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene
CID 134985620
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971

Frequently Asked Questions

What is the IUPAC name of [(3,4-dimethoxyphenyl)-nitromethyl] carbamate?
The IUPAC name of [(3,4-dimethoxyphenyl)-nitromethyl] carbamate (CID 57260971) is [(3,4-dimethoxyphenyl)-nitromethyl] carbamate.
What is the SMILES notation for [(3,4-dimethoxyphenyl)-nitromethyl] carbamate?
The canonical SMILES for [(3,4-dimethoxyphenyl)-nitromethyl] carbamate is COc1ccc(C(OC(N)=O)[N+](=O)[O-])cc1OC.
What is the InChIKey of [(3,4-dimethoxyphenyl)-nitromethyl] carbamate?
The InChIKey is QAUKKZUTUHHQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-16-7-4-3-6(5-8(7)17-2)9(12(14)15)18-10(11)13/h3-5,9H,1-2H3,(H2,11,13).
What are the key properties of [(3,4-dimethoxyphenyl)-nitromethyl] carbamate?
[(3,4-dimethoxyphenyl)-nitromethyl] carbamate has a molecular weight of 256.21 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dimethoxyphenyl)-nitromethyl] carbamate is sourced from PubChem (CID 57260971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).