[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol

C13H18N2O4 — CID 62974876

IUPAC[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
SMILESCC1CN(c2ccc(CO)cc2[N+](=O)[O-])CCCO1
InChIInChI=1S/C13H18N2O4/c1-10-8-14(5-2-6-19-10)12-4-3-11(9-16)7-13(12)15(17)18/h3-4,7,10,16H,2,5-6,8-9H2,1H3
InChIKeyTUDHXXXPSCQDGW-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.70
Rot. Bonds3

About [4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol

[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol (PubChem CID 62974876) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
PubChem CID62974876
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
SMILESCC1CN(c2ccc(CO)cc2[N+](=O)[O-])CCCO1
InChIInChI=1S/C13H18N2O4/c1-10-8-14(5-2-6-19-10)12-4-3-11(9-16)7-13(12)15(17)18/h3-4,7,10,16H,2,5-6,8-9H2,1H3
InChIKeyTUDHXXXPSCQDGW-UHFFFAOYSA-N
XLogP1.70
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
[3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 81151147
[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 62972334
[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
CID 102933448
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
(1R)-1-[4-(2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 55185182
[4-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]methanol
CID 56806213
4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane
CID 55141737
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366471
methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate
CID 36597374

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol?
The IUPAC name of [4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol (CID 62974876) is [4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol.
What is the SMILES notation for [4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol?
The canonical SMILES for [4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol is CC1CN(c2ccc(CO)cc2[N+](=O)[O-])CCCO1.
What is the InChIKey of [4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol?
The InChIKey is TUDHXXXPSCQDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10-8-14(5-2-6-19-10)12-4-3-11(9-16)7-13(12)15(17)18/h3-4,7,10,16H,2,5-6,8-9H2,1H3.
What are the key properties of [4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol?
[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol has a molecular weight of 266.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol is sourced from PubChem (CID 62974876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).