1-bromo-4-(heptoxymethyl)-2-nitrobenzene

C14H20BrNO3 — CID 113335357

IUPAC1-bromo-4-(heptoxymethyl)-2-nitrobenzene
SMILESCCCCCCCOCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20BrNO3/c1-2-3-4-5-6-9-19-11-12-7-8-13(15)14(10-12)16(17)18/h7-8,10H,2-6,9,11H2,1H3
InChIKeyZPAXYQGCKDBWNO-UHFFFAOYSA-N
MW330.22 g/mol
LogP4.84
Rot. Bonds9

About 1-bromo-4-(heptoxymethyl)-2-nitrobenzene

1-bromo-4-(heptoxymethyl)-2-nitrobenzene (PubChem CID 113335357) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-bromo-4-(heptoxymethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-(heptoxymethyl)-2-nitrobenzene
PubChem CID113335357
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name1-bromo-4-(heptoxymethyl)-2-nitrobenzene
SMILESCCCCCCCOCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20BrNO3/c1-2-3-4-5-6-9-19-11-12-7-8-13(15)14(10-12)16(17)18/h7-8,10H,2-6,9,11H2,1H3
InChIKeyZPAXYQGCKDBWNO-UHFFFAOYSA-N
XLogP4.84
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
CID 103177417
[4-(hexoxymethyl)-2-nitrophenyl]hydrazine
CID 62245077
1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene
CID 115558046
4-(butoxymethyl)-2-nitroaniline
CID 62195712
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine
CID 166595541
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481
2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
CID 113335363
1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
2,6-dibromo-4-(hexoxymethyl)pyridine
CID 11002629

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(heptoxymethyl)-2-nitrobenzene?
The IUPAC name of 1-bromo-4-(heptoxymethyl)-2-nitrobenzene (CID 113335357) is 1-bromo-4-(heptoxymethyl)-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-(heptoxymethyl)-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-(heptoxymethyl)-2-nitrobenzene is CCCCCCCOCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-4-(heptoxymethyl)-2-nitrobenzene?
The InChIKey is ZPAXYQGCKDBWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-2-3-4-5-6-9-19-11-12-7-8-13(15)14(10-12)16(17)18/h7-8,10H,2-6,9,11H2,1H3.
What are the key properties of 1-bromo-4-(heptoxymethyl)-2-nitrobenzene?
1-bromo-4-(heptoxymethyl)-2-nitrobenzene has a molecular weight of 330.22 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(heptoxymethyl)-2-nitrobenzene is sourced from PubChem (CID 113335357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).