3-nitropropane-1,1-diamine

C3H9N3O2 — CID 91146188

IUPAC3-nitropropane-1,1-diamine
SMILESNC(N)CC[N+](=O)[O-]
InChIInChI=1S/C3H9N3O2/c4-3(5)1-2-6(7)8/h3H,1-2,4-5H2
InChIKeyDYAZMZWBTXRQII-UHFFFAOYSA-N
MW119.12 g/mol
LogP-1.10
Rot. Bonds3

About 3-nitropropane-1,1-diamine

3-nitropropane-1,1-diamine (PubChem CID 91146188) has the molecular formula C3H9N3O2 and a molecular weight of 119.12 g/mol. Its IUPAC name is 3-nitropropane-1,1-diamine.

Molecular Properties

Compound Name3-nitropropane-1,1-diamine
PubChem CID91146188
Molecular FormulaC3H9N3O2
Molecular Weight119.12 g/mol
Exact Mass119.07
IUPAC Name3-nitropropane-1,1-diamine
SMILESNC(N)CC[N+](=O)[O-]
InChIInChI=1S/C3H9N3O2/c4-3(5)1-2-6(7)8/h3H,1-2,4-5H2
InChIKeyDYAZMZWBTXRQII-UHFFFAOYSA-N
XLogP-1.10
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-ethyl-4-nitrobutan-1-ol
CID 74341087
1,13-dinitrotridecane
CID 19902714
3-methyl-5-nitropentanoic acid
CID 21425108
(4S)-4-methyl-6-nitrohexan-3-one
CID 143166775
sodium 2-nitroethanolate
CID 15264148
5-nitropentan-1-amine
CID 18987841
CID 175902819
CID 175902819
2-ethyl-3,5-dinitropentanoic acid
CID 20534546
(2S)-3-methyl-1-nitrobutan-2-amine
CID 162022733
1-nitrobutan-2-amine
CID 22561429
2,6-dinitrohexan-1-ol
CID 119097327
13-nitrotridecan-2-ol
CID 11096871

Frequently Asked Questions

What is the IUPAC name of 3-nitropropane-1,1-diamine?
The IUPAC name of 3-nitropropane-1,1-diamine (CID 91146188) is 3-nitropropane-1,1-diamine.
What is the SMILES notation for 3-nitropropane-1,1-diamine?
The canonical SMILES for 3-nitropropane-1,1-diamine is NC(N)CC[N+](=O)[O-].
What is the InChIKey of 3-nitropropane-1,1-diamine?
The InChIKey is DYAZMZWBTXRQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3O2/c4-3(5)1-2-6(7)8/h3H,1-2,4-5H2.
What are the key properties of 3-nitropropane-1,1-diamine?
3-nitropropane-1,1-diamine has a molecular weight of 119.12 g/mol, XLogP of -1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitropropane-1,1-diamine is sourced from PubChem (CID 91146188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).