2-methyl-1-nitroheptan-3-ol

C8H17NO3 — CID 22000500

IUPAC2-methyl-1-nitroheptan-3-ol
SMILESCCCCC(O)C(C)C[N+](=O)[O-]
InChIInChI=1S/C8H17NO3/c1-3-4-5-8(10)7(2)6-9(11)12/h7-8,10H,3-6H2,1-2H3
InChIKeySEJKXTIELBGTBI-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.45
Rot. Bonds6

About 2-methyl-1-nitroheptan-3-ol

2-methyl-1-nitroheptan-3-ol (PubChem CID 22000500) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-methyl-1-nitroheptan-3-ol.

Molecular Properties

Compound Name2-methyl-1-nitroheptan-3-ol
PubChem CID22000500
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name2-methyl-1-nitroheptan-3-ol
SMILESCCCCC(O)C(C)C[N+](=O)[O-]
InChIInChI=1S/C8H17NO3/c1-3-4-5-8(10)7(2)6-9(11)12/h7-8,10H,3-6H2,1-2H3
InChIKeySEJKXTIELBGTBI-UHFFFAOYSA-N
XLogP1.45
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
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

(3R)-2-nitroheptan-3-ol
CID 57225952
2-methyl-1-nitrohexane
CID 146882628
(3R,4S)-2-methyl-3-nitrooctan-4-ol
CID 11229245
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
1,2-dinitrohexane
CID 13130230
(2R)-1-nitrononan-2-ol
CID 24866074
1-nitrotetradecan-2-ol
CID 21398670
1-nitropentadecan-2-ol
CID 71389905
4-hydroxy-3-methyloctanoic acid
CID 19371970
2-(1-nitroethyl)hexanoic acid
CID 88804455
(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nitroheptan-3-ol?
The IUPAC name of 2-methyl-1-nitroheptan-3-ol (CID 22000500) is 2-methyl-1-nitroheptan-3-ol.
What is the SMILES notation for 2-methyl-1-nitroheptan-3-ol?
The canonical SMILES for 2-methyl-1-nitroheptan-3-ol is CCCCC(O)C(C)C[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-nitroheptan-3-ol?
The InChIKey is SEJKXTIELBGTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-3-4-5-8(10)7(2)6-9(11)12/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 2-methyl-1-nitroheptan-3-ol?
2-methyl-1-nitroheptan-3-ol has a molecular weight of 175.23 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nitroheptan-3-ol is sourced from PubChem (CID 22000500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).