4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene

C12H16ClNO4 — CID 13020595

IUPAC4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(C(Cl)C(C)(C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H16ClNO4/c1-12(2,14(15)16)11(13)8-5-6-9(17-3)10(7-8)18-4/h5-7,11H,1-4H3
InChIKeyACYCAXUZEQVFEB-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.04
Rot. Bonds5

About 4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene

4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene (PubChem CID 13020595) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene
PubChem CID13020595
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(C(Cl)C(C)(C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H16ClNO4/c1-12(2,14(15)16)11(13)8-5-6-9(17-3)10(7-8)18-4/h5-7,11H,1-4H3
InChIKeyACYCAXUZEQVFEB-UHFFFAOYSA-N
XLogP3.04
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1,2-dimethoxy-4-[(1R)-1,2,2,2-tetrachloroethyl]benzene
CID 6932906
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene
CID 101414693
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene
CID 134985620
[(3,4-dimethoxyphenyl)-nitromethyl] formate
CID 19385042
[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate
CID 134109071
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene?
The IUPAC name of 4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene (CID 13020595) is 4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene.
What is the SMILES notation for 4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene?
The canonical SMILES for 4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene is COc1ccc(C(Cl)C(C)(C)[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene?
The InChIKey is ACYCAXUZEQVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-12(2,14(15)16)11(13)8-5-6-9(17-3)10(7-8)18-4/h5-7,11H,1-4H3.
What are the key properties of 4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene?
4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene has a molecular weight of 273.72 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene is sourced from PubChem (CID 13020595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).