1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene

C12H15NO5 — CID 620061

IUPAC1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene
SMILESCOc1cc(C=C(C)[N+](=O)[O-])c(OC)c(OC)c1
InChIInChI=1S/C12H15NO5/c1-8(13(14)15)5-9-6-10(16-2)7-11(17-3)12(9)18-4/h5-7H,1-4H3
InChIKeyPXQOWKNNFURJTP-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.35
Rot. Bonds5

About 1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene

1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene (PubChem CID 620061) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene.

Molecular Properties

Compound Name1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene
PubChem CID620061
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene
SMILESCOc1cc(C=C(C)[N+](=O)[O-])c(OC)c(OC)c1
InChIInChI=1S/C12H15NO5/c1-8(13(14)15)5-9-6-10(16-2)7-11(17-3)12(9)18-4/h5-7H,1-4H3
InChIKeyPXQOWKNNFURJTP-UHFFFAOYSA-N
XLogP2.35
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121
1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
CID 6150063
2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene
CID 71326023
4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid
CID 23456599
1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene
CID 86212882
1,2,5-trimethoxy-3-[(E)-prop-1-enyl]benzene
CID 10443032
2-bromo-6-methoxy-4-[(E)-2-nitroprop-1-enyl]phenol
CID 5290152
(2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran
CID 7116379
1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene
CID 154270012
1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 54466705
1,3,5-trimethoxy-2-nitrobenzene
CID 518903

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene?
The IUPAC name of 1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene (CID 620061) is 1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene.
What is the SMILES notation for 1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene?
The canonical SMILES for 1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene is COc1cc(C=C(C)[N+](=O)[O-])c(OC)c(OC)c1.
What is the InChIKey of 1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene?
The InChIKey is PXQOWKNNFURJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8(13(14)15)5-9-6-10(16-2)7-11(17-3)12(9)18-4/h5-7H,1-4H3.
What are the key properties of 1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene?
1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene has a molecular weight of 253.25 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene is sourced from PubChem (CID 620061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).