(3R)-2-nitroheptan-3-ol

C7H15NO3 — CID 57225952

IUPAC(3R)-2-nitroheptan-3-ol
SMILESCCCC[C@@H](O)C(C)[N+](=O)[O-]
InChIInChI=1S/C7H15NO3/c1-3-4-5-7(9)6(2)8(10)11/h6-7,9H,3-5H2,1-2H3/t6?,7-/m1/s1
InChIKeyBJKHKPOTYLELSH-COBSHVIPSA-N
MW161.20 g/mol
LogP1.20
Rot. Bonds5

About (3R)-2-nitroheptan-3-ol

(3R)-2-nitroheptan-3-ol (PubChem CID 57225952) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is (3R)-2-nitroheptan-3-ol.

Molecular Properties

Compound Name(3R)-2-nitroheptan-3-ol
PubChem CID57225952
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name(3R)-2-nitroheptan-3-ol
SMILESCCCC[C@@H](O)C(C)[N+](=O)[O-]
InChIInChI=1S/C7H15NO3/c1-3-4-5-7(9)6(2)8(10)11/h6-7,9H,3-5H2,1-2H3/t6?,7-/m1/s1
InChIKeyBJKHKPOTYLELSH-COBSHVIPSA-N
XLogP1.20
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.20
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

(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
(3R,4S)-2-methyl-3-nitrooctan-4-ol
CID 11229245
2-methyl-1-nitroheptan-3-ol
CID 22000500
acetic acid;2-nitrohexan-3-ol
CID 57348377
2-(1-nitroethyl)hexanoic acid
CID 88804455
(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598
(4R,5R)-2-methyl-4-nitrotridecan-5-ol
CID 15531597
(2R,3S)-2-nitrooctane-1,3-diol
CID 15203325
2-methylhexyl nitrate
CID 14767741
4-nitrononan-3-ol
CID 22000524
2-nitrohexanoic acid
CID 57436977

Frequently Asked Questions

What is the IUPAC name of (3R)-2-nitroheptan-3-ol?
The IUPAC name of (3R)-2-nitroheptan-3-ol (CID 57225952) is (3R)-2-nitroheptan-3-ol.
What is the SMILES notation for (3R)-2-nitroheptan-3-ol?
The canonical SMILES for (3R)-2-nitroheptan-3-ol is CCCC[C@@H](O)C(C)[N+](=O)[O-].
What is the InChIKey of (3R)-2-nitroheptan-3-ol?
The InChIKey is BJKHKPOTYLELSH-COBSHVIPSA-N. The full InChI is InChI=1S/C7H15NO3/c1-3-4-5-7(9)6(2)8(10)11/h6-7,9H,3-5H2,1-2H3/t6?,7-/m1/s1.
What are the key properties of (3R)-2-nitroheptan-3-ol?
(3R)-2-nitroheptan-3-ol has a molecular weight of 161.20 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-nitroheptan-3-ol is sourced from PubChem (CID 57225952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).