1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene

C10H10BrNO3 — CID 68696051

IUPAC1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
SMILESCOc1ccc(C=CCBr)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10BrNO3/c1-15-9-5-4-8(3-2-6-11)10(7-9)12(13)14/h2-5,7H,6H2,1H3
InChIKeyBMZGTCMHCVNBOC-UHFFFAOYSA-N
MW272.10 g/mol
LogP3.01
Rot. Bonds4

About 1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene

1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene (PubChem CID 68696051) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
PubChem CID68696051
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
SMILESCOc1ccc(C=CCBr)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10BrNO3/c1-15-9-5-4-8(3-2-6-11)10(7-9)12(13)14/h2-5,7H,6H2,1H3
InChIKeyBMZGTCMHCVNBOC-UHFFFAOYSA-N
XLogP3.01
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
CID 170477231
1-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 25050646
tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468181
1-[2-(2-bromophenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 53434856
1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene
CID 169476352
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
(E)-3-(5-methoxy-2-nitrophenyl)prop-2-en-1-ol
CID 101211674
(E)-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-enoic acid
CID 66774250
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
4-(5-methoxy-2-nitrophenyl)but-3-enenitrile
CID 170800807
4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde
CID 177352375
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol
CID 123338497

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene?
The IUPAC name of 1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene (CID 68696051) is 1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene?
The canonical SMILES for 1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene is COc1ccc(C=CCBr)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene?
The InChIKey is BMZGTCMHCVNBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-15-9-5-4-8(3-2-6-11)10(7-9)12(13)14/h2-5,7H,6H2,1H3.
What are the key properties of 1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene?
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene has a molecular weight of 272.10 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene is sourced from PubChem (CID 68696051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).