1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene

C11H13NO2 — CID 138501146

IUPAC1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene
SMILESC/C=C\c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C11H13NO2/c1-4-5-10-7-11(12(13)14)6-8(2)9(10)3/h4-7H,1-3H3/b5-4-
InChIKeyUPKVVXJZMOOLCO-PLNGDYQASA-N
MW191.23 g/mol
LogP3.24
Rot. Bonds2

About 1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene

1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene (PubChem CID 138501146) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene.

Molecular Properties

Compound Name1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene
PubChem CID138501146
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene
SMILESC/C=C\c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C11H13NO2/c1-4-5-10-7-11(12(13)14)6-8(2)9(10)3/h4-7H,1-3H3/b5-4-
InChIKeyUPKVVXJZMOOLCO-PLNGDYQASA-N
XLogP3.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene
CID 90223907
1,2-bis(ethenyl)-3-methyl-5-nitrobenzene
CID 142394225
2,6-dimethyl-4-nitrophenolate
CID 6993803
2-methyl-1,3,5-trinitrobenzene
CID 87172748
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
N,N-dimethyl-2-(2-methyl-5-nitrophenyl)ethenamine
CID 123915141
(2,6-dimethyl-4-nitrophenyl)boronic acid
CID 130120841
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
2-fluoro-6-methyl-4-nitrobenzaldehyde
CID 131125676
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene?
The IUPAC name of 1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene (CID 138501146) is 1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene.
What is the SMILES notation for 1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene?
The canonical SMILES for 1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene is C/C=C\c1cc([N+](=O)[O-])cc(C)c1C.
What is the InChIKey of 1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene?
The InChIKey is UPKVVXJZMOOLCO-PLNGDYQASA-N. The full InChI is InChI=1S/C11H13NO2/c1-4-5-10-7-11(12(13)14)6-8(2)9(10)3/h4-7H,1-3H3/b5-4-.
What are the key properties of 1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene?
1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene has a molecular weight of 191.23 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-nitro-3-[(Z)-prop-1-enyl]benzene is sourced from PubChem (CID 138501146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).