4-nitropentane-1,2-diamine

C5H13N3O2 — CID 57128003

IUPAC4-nitropentane-1,2-diamine
SMILESCC(CC(N)CN)[N+](=O)[O-]
InChIInChI=1S/C5H13N3O2/c1-4(8(9)10)2-5(7)3-6/h4-5H,2-3,6-7H2,1H3
InChIKeyHRLMGRCYTHRQQB-UHFFFAOYSA-N
MW147.18 g/mol
LogP-0.67
Rot. Bonds4

About 4-nitropentane-1,2-diamine

4-nitropentane-1,2-diamine (PubChem CID 57128003) has the molecular formula C5H13N3O2 and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-nitropentane-1,2-diamine.

Molecular Properties

Compound Name4-nitropentane-1,2-diamine
PubChem CID57128003
Molecular FormulaC5H13N3O2
Molecular Weight147.18 g/mol
Exact Mass147.10
IUPAC Name4-nitropentane-1,2-diamine
SMILESCC(CC(N)CN)[N+](=O)[O-]
InChIInChI=1S/C5H13N3O2/c1-4(8(9)10)2-5(7)3-6/h4-5H,2-3,6-7H2,1H3
InChIKeyHRLMGRCYTHRQQB-UHFFFAOYSA-N
XLogP-0.67
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-nitropentane-1,2-diamine?
The IUPAC name of 4-nitropentane-1,2-diamine (CID 57128003) is 4-nitropentane-1,2-diamine.
What is the SMILES notation for 4-nitropentane-1,2-diamine?
The canonical SMILES for 4-nitropentane-1,2-diamine is CC(CC(N)CN)[N+](=O)[O-].
What is the InChIKey of 4-nitropentane-1,2-diamine?
The InChIKey is HRLMGRCYTHRQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O2/c1-4(8(9)10)2-5(7)3-6/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 4-nitropentane-1,2-diamine?
4-nitropentane-1,2-diamine has a molecular weight of 147.18 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitropentane-1,2-diamine is sourced from PubChem (CID 57128003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).