2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene

C13H17NO4 — CID 55016683

IUPAC2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
SMILESCOc1cc(/C=C(/C)[N+](=O)[O-])ccc1OC(C)C
InChIInChI=1S/C13H17NO4/c1-9(2)18-12-6-5-11(8-13(12)17-4)7-10(3)14(15)16/h5-9H,1-4H3/b10-7-
InChIKeyUOZLCNISTNPFKU-YFHOEESVSA-N
MW251.28 g/mol
LogP3.12
Rot. Bonds5

About 2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene

2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene (PubChem CID 55016683) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene.

Molecular Properties

Compound Name2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
PubChem CID55016683
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
SMILESCOc1cc(/C=C(/C)[N+](=O)[O-])ccc1OC(C)C
InChIInChI=1S/C13H17NO4/c1-9(2)18-12-6-5-11(8-13(12)17-4)7-10(3)14(15)16/h5-9H,1-4H3/b10-7-
InChIKeyUOZLCNISTNPFKU-YFHOEESVSA-N
XLogP3.12
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene
CID 86212882
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial
CID 72807650
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132
(E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal
CID 39255537
(Z)-2-acetamido-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54848084
1-[(2-chlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 12005127
4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid
CID 14862526
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
CID 101395050

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene?
The IUPAC name of 2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene (CID 55016683) is 2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene.
What is the SMILES notation for 2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene?
The canonical SMILES for 2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene is COc1cc(/C=C(/C)[N+](=O)[O-])ccc1OC(C)C.
What is the InChIKey of 2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene?
The InChIKey is UOZLCNISTNPFKU-YFHOEESVSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)18-12-6-5-11(8-13(12)17-4)7-10(3)14(15)16/h5-9H,1-4H3/b10-7-.
What are the key properties of 2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene?
2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene has a molecular weight of 251.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene is sourced from PubChem (CID 55016683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).