1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene

C14H17Br2NO3 — CID 76996040

IUPAC1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene
SMILESCCOc1c(Br)cc(C=C(CC(C)C)[N+](=O)[O-])cc1Br
InChIInChI=1S/C14H17Br2NO3/c1-4-20-14-12(15)7-10(8-13(14)16)6-11(17(18)19)5-9(2)3/h6-9H,4-5H2,1-3H3
InChIKeyKCONWGZJBYCOSJ-UHFFFAOYSA-N
MW407.10 g/mol
LogP5.27
Rot. Bonds6

About 1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene

1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene (PubChem CID 76996040) has the molecular formula C14H17Br2NO3 and a molecular weight of 407.10 g/mol. Its IUPAC name is 1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene.

Molecular Properties

Compound Name1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene
PubChem CID76996040
Molecular FormulaC14H17Br2NO3
Molecular Weight407.10 g/mol
Exact Mass404.96
IUPAC Name1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene
SMILESCCOc1c(Br)cc(C=C(CC(C)C)[N+](=O)[O-])cc1Br
InChIInChI=1S/C14H17Br2NO3/c1-4-20-14-12(15)7-10(8-13(14)16)6-11(17(18)19)5-9(2)3/h6-9H,4-5H2,1-3H3
InChIKeyKCONWGZJBYCOSJ-UHFFFAOYSA-N
XLogP5.27
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.10
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene
CID 55111850
1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996277
2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol
CID 868570
2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene
CID 76949322
1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene
CID 76949337
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
CID 4517295
3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 4510066
4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline
CID 104504776
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126052023
3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134687
2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline
CID 76996056

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene?
The IUPAC name of 1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene (CID 76996040) is 1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene.
What is the SMILES notation for 1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene?
The canonical SMILES for 1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene is CCOc1c(Br)cc(C=C(CC(C)C)[N+](=O)[O-])cc1Br.
What is the InChIKey of 1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene?
The InChIKey is KCONWGZJBYCOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO3/c1-4-20-14-12(15)7-10(8-13(14)16)6-11(17(18)19)5-9(2)3/h6-9H,4-5H2,1-3H3.
What are the key properties of 1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene?
1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene has a molecular weight of 407.10 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene is sourced from PubChem (CID 76996040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).