1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene

C17H16N2O6 — CID 173351121

IUPAC1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene
SMILESCOc1cccc(C=CC([N+](=O)[O-])[N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C17H16N2O6/c1-24-15-9-5-8-14(10-11-16(18(20)21)19(22)23)17(15)25-12-13-6-3-2-4-7-13/h2-11,16H,12H2,1H3
InChIKeyISTLCYQRDUKUSX-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.17
Rot. Bonds8

About 1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene

1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene (PubChem CID 173351121) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene
PubChem CID173351121
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene
SMILESCOc1cccc(C=CC([N+](=O)[O-])[N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C17H16N2O6/c1-24-15-9-5-8-14(10-11-16(18(20)21)19(22)23)17(15)25-12-13-6-3-2-4-7-13/h2-11,16H,12H2,1H3
InChIKeyISTLCYQRDUKUSX-UHFFFAOYSA-N
XLogP3.17
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
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

potassium;3-methoxy-2-phenylmethoxybenzaldehyde;hydroxide
CID 160863194
1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 71624359
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
(E)-N-cyclohexyl-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057820
(E)-N-(2-chlorophenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057801
(E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 51058036
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]aniline
CID 126087402
2-ethoxy-1-methoxy-3-[(Z)-2-nitroethenyl]benzene
CID 2060851
2-ethoxy-1-methoxy-3-[(E)-2-nitroethenyl]benzene
CID 896112
(E)-N-(2-methoxy-5-methylphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057815
3-(2-methoxyethoxy)-2-phenylmethoxybenzaldehyde
CID 155923644
2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 134610819

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene?
The IUPAC name of 1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene (CID 173351121) is 1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene.
What is the SMILES notation for 1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene?
The canonical SMILES for 1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene is COc1cccc(C=CC([N+](=O)[O-])[N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of 1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene?
The InChIKey is ISTLCYQRDUKUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-24-15-9-5-8-14(10-11-16(18(20)21)19(22)23)17(15)25-12-13-6-3-2-4-7-13/h2-11,16H,12H2,1H3.
What are the key properties of 1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene?
1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene has a molecular weight of 344.32 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene is sourced from PubChem (CID 173351121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).