(4-nitro-3-pentoxyphenyl)methanol

C12H17NO4 — CID 62115918

IUPAC(4-nitro-3-pentoxyphenyl)methanol
SMILESCCCCCOc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17NO4/c1-2-3-4-7-17-12-8-10(9-14)5-6-11(12)13(15)16/h5-6,8,14H,2-4,7,9H2,1H3
InChIKeyFYBCUBASXLYTOU-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.66
Rot. Bonds7

About (4-nitro-3-pentoxyphenyl)methanol

(4-nitro-3-pentoxyphenyl)methanol (PubChem CID 62115918) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (4-nitro-3-pentoxyphenyl)methanol.

Molecular Properties

Compound Name(4-nitro-3-pentoxyphenyl)methanol
PubChem CID62115918
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(4-nitro-3-pentoxyphenyl)methanol
SMILESCCCCCOc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17NO4/c1-2-3-4-7-17-12-8-10(9-14)5-6-11(12)13(15)16/h5-6,8,14H,2-4,7,9H2,1H3
InChIKeyFYBCUBASXLYTOU-UHFFFAOYSA-N
XLogP2.66
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
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

N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
methyl 4-nitro-3-octoxybenzoate
CID 18462171
[3,4-di(nonoxy)phenyl]methanol
CID 143615493
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide
CID 62115032
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644

Frequently Asked Questions

What is the IUPAC name of (4-nitro-3-pentoxyphenyl)methanol?
The IUPAC name of (4-nitro-3-pentoxyphenyl)methanol (CID 62115918) is (4-nitro-3-pentoxyphenyl)methanol.
What is the SMILES notation for (4-nitro-3-pentoxyphenyl)methanol?
The canonical SMILES for (4-nitro-3-pentoxyphenyl)methanol is CCCCCOc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of (4-nitro-3-pentoxyphenyl)methanol?
The InChIKey is FYBCUBASXLYTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-3-4-7-17-12-8-10(9-14)5-6-11(12)13(15)16/h5-6,8,14H,2-4,7,9H2,1H3.
What are the key properties of (4-nitro-3-pentoxyphenyl)methanol?
(4-nitro-3-pentoxyphenyl)methanol has a molecular weight of 239.27 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-3-pentoxyphenyl)methanol is sourced from PubChem (CID 62115918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).