3-nitroheptan-4-amine

C7H16N2O2 — CID 131861005

IUPAC3-nitroheptan-4-amine
SMILESCCCC(N)C(CC)[N+](=O)[O-]
InChIInChI=1S/C7H16N2O2/c1-3-5-6(8)7(4-2)9(10)11/h6-7H,3-5,8H2,1-2H3
InChIKeyZQNIJNMAHULERT-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.17
Rot. Bonds5

About 3-nitroheptan-4-amine

3-nitroheptan-4-amine (PubChem CID 131861005) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-nitroheptan-4-amine.

Molecular Properties

Compound Name3-nitroheptan-4-amine
PubChem CID131861005
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Name3-nitroheptan-4-amine
SMILESCCCC(N)C(CC)[N+](=O)[O-]
InChIInChI=1S/C7H16N2O2/c1-3-5-6(8)7(4-2)9(10)11/h6-7H,3-5,8H2,1-2H3
InChIKeyZQNIJNMAHULERT-UHFFFAOYSA-N
XLogP1.17
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.17
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

(4R,5R)-octane-4,5-diamine
CID 13138963
5-nitrooctan-4-ol
CID 22274844
(2R)-3-nitropentan-2-ol
CID 57147135
3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane
CID 158906648
4-nitrononan-3-ol
CID 22000524
1-nitrobutan-2-amine
CID 22561429
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
4-(1-nitropropyl)oct-2-enoic acid
CID 130301226
(2R,3R)-3-amino-2-ethylhexan-1-ol
CID 11126400
2-[(1S)-1-aminobutyl]propanedioic acid
CID 118535919
1-(2-chloro-4-nitrophenyl)pentan-2-amine
CID 63196335

Frequently Asked Questions

What is the IUPAC name of 3-nitroheptan-4-amine?
The IUPAC name of 3-nitroheptan-4-amine (CID 131861005) is 3-nitroheptan-4-amine.
What is the SMILES notation for 3-nitroheptan-4-amine?
The canonical SMILES for 3-nitroheptan-4-amine is CCCC(N)C(CC)[N+](=O)[O-].
What is the InChIKey of 3-nitroheptan-4-amine?
The InChIKey is ZQNIJNMAHULERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2/c1-3-5-6(8)7(4-2)9(10)11/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 3-nitroheptan-4-amine?
3-nitroheptan-4-amine has a molecular weight of 160.22 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroheptan-4-amine is sourced from PubChem (CID 131861005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).