2-methoxy-4-(4-methylpentyl)-1-nitrobenzene

C13H19NO3 — CID 160677686

IUPAC2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
SMILESCOc1cc(CCCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO3/c1-10(2)5-4-6-11-7-8-12(14(15)16)13(9-11)17-3/h7-10H,4-6H2,1-3H3
InChIKeyRNSTZOSDTIECCY-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.58
Rot. Bonds6

About 2-methoxy-4-(4-methylpentyl)-1-nitrobenzene

2-methoxy-4-(4-methylpentyl)-1-nitrobenzene (PubChem CID 160677686) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-methoxy-4-(4-methylpentyl)-1-nitrobenzene.

Molecular Properties

Compound Name2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
PubChem CID160677686
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
SMILESCOc1cc(CCCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO3/c1-10(2)5-4-6-11-7-8-12(14(15)16)13(9-11)17-3/h7-10H,4-6H2,1-3H3
InChIKeyRNSTZOSDTIECCY-UHFFFAOYSA-N
XLogP3.58
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.58
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-methoxy-4-(6-methylheptyl)-2-nitrobenzene
CID 154397159
2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene
CID 91724478
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925
1-methoxy-4-(4-methylpentyl)-2-propan-2-ylbenzene
CID 163377100
N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine
CID 63676496
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481
1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine
CID 63676901
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(4-methylpentyl)-1-nitrobenzene?
The IUPAC name of 2-methoxy-4-(4-methylpentyl)-1-nitrobenzene (CID 160677686) is 2-methoxy-4-(4-methylpentyl)-1-nitrobenzene.
What is the SMILES notation for 2-methoxy-4-(4-methylpentyl)-1-nitrobenzene?
The canonical SMILES for 2-methoxy-4-(4-methylpentyl)-1-nitrobenzene is COc1cc(CCCC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-4-(4-methylpentyl)-1-nitrobenzene?
The InChIKey is RNSTZOSDTIECCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(2)5-4-6-11-7-8-12(14(15)16)13(9-11)17-3/h7-10H,4-6H2,1-3H3.
What are the key properties of 2-methoxy-4-(4-methylpentyl)-1-nitrobenzene?
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene has a molecular weight of 237.30 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(4-methylpentyl)-1-nitrobenzene is sourced from PubChem (CID 160677686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).