2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene

C13H19NO4 — CID 91724478

IUPAC2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene
SMILESCOc1cc(COCCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO4/c1-10(2)6-7-18-9-11-4-5-12(14(15)16)13(8-11)17-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyMBDPNQPFALZUDL-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.17
Rot. Bonds7

About 2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene

2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene (PubChem CID 91724478) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene.

Molecular Properties

Compound Name2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene
PubChem CID91724478
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene
SMILESCOc1cc(COCCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO4/c1-10(2)6-7-18-9-11-4-5-12(14(15)16)13(8-11)17-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyMBDPNQPFALZUDL-UHFFFAOYSA-N
XLogP3.17
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
2-[(4-methoxy-3-nitrophenyl)methoxy]-N-methylethanamine
CID 62336435
N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine
CID 63676496
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene?
The IUPAC name of 2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene (CID 91724478) is 2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene.
What is the SMILES notation for 2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene?
The canonical SMILES for 2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene is COc1cc(COCCC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene?
The InChIKey is MBDPNQPFALZUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10(2)6-7-18-9-11-4-5-12(14(15)16)13(8-11)17-3/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene?
2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene has a molecular weight of 253.30 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene is sourced from PubChem (CID 91724478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).