1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene

C16H14BrNO4 — CID 23888814

IUPAC1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
SMILESCOc1cc(/C=C\[N+](=O)[O-])c(Br)cc1OCc1ccccc1
InChIInChI=1S/C16H14BrNO4/c1-21-15-9-13(7-8-18(19)20)14(17)10-16(15)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7-
InChIKeyQAHDVEDTCZCSBY-FPLPWBNLSA-N
MW364.20 g/mol
LogP4.28
Rot. Bonds6

About 1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene

1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene (PubChem CID 23888814) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
PubChem CID23888814
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
SMILESCOc1cc(/C=C\[N+](=O)[O-])c(Br)cc1OCc1ccccc1
InChIInChI=1S/C16H14BrNO4/c1-21-15-9-13(7-8-18(19)20)14(17)10-16(15)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7-
InChIKeyQAHDVEDTCZCSBY-FPLPWBNLSA-N
XLogP4.28
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 54.28
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-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene
CID 10577774
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 1342916
1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 5368263
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 1008179
1-bromo-5-methoxy-2-(nitrosomethyl)-4-phenylmethoxybenzene
CID 126540380
2-(methoxymethoxy)-1-(2-nitroethenyl)-4-phenylmethoxybenzene
CID 72671041
7-methoxy-1-[(E)-2-nitroethenyl]-2-phenylmethoxynaphthalene
CID 10688195
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 86730354

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene?
The IUPAC name of 1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene (CID 23888814) is 1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene.
What is the SMILES notation for 1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene?
The canonical SMILES for 1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene is COc1cc(/C=C\[N+](=O)[O-])c(Br)cc1OCc1ccccc1.
What is the InChIKey of 1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene?
The InChIKey is QAHDVEDTCZCSBY-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-21-15-9-13(7-8-18(19)20)14(17)10-16(15)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7-.
What are the key properties of 1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene?
1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene has a molecular weight of 364.20 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene is sourced from PubChem (CID 23888814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).