(Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol

C7H15N3O3 — CID 139541353

IUPAC(Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol
SMILESCCC(N(C)/C(=C\N)CO)[N+](=O)[O-]
InChIInChI=1S/C7H15N3O3/c1-3-7(10(12)13)9(2)6(4-8)5-11/h4,7,11H,3,5,8H2,1-2H3/b6-4-
InChIKeyDPJNVGDAJDGWRW-XQRVVYSFSA-N
MW189.22 g/mol
LogP-0.28
Rot. Bonds5

About (Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol

(Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol (PubChem CID 139541353) has the molecular formula C7H15N3O3 and a molecular weight of 189.22 g/mol. Its IUPAC name is (Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol
PubChem CID139541353
Molecular FormulaC7H15N3O3
Molecular Weight189.22 g/mol
Exact Mass189.11
IUPAC Name(Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol
SMILESCCC(N(C)/C(=C\N)CO)[N+](=O)[O-]
InChIInChI=1S/C7H15N3O3/c1-3-7(10(12)13)9(2)6(4-8)5-11/h4,7,11H,3,5,8H2,1-2H3/b6-4-
InChIKeyDPJNVGDAJDGWRW-XQRVVYSFSA-N
XLogP-0.28
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3-Methyl-2-nitro-1,2-dihydroimidazol-4-yl)methanol
CID 118983485

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol?
The IUPAC name of (Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol (CID 139541353) is (Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol.
What is the SMILES notation for (Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol?
The canonical SMILES for (Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol is CCC(N(C)/C(=C\N)CO)[N+](=O)[O-].
What is the InChIKey of (Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol?
The InChIKey is DPJNVGDAJDGWRW-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H15N3O3/c1-3-7(10(12)13)9(2)6(4-8)5-11/h4,7,11H,3,5,8H2,1-2H3/b6-4-.
What are the key properties of (Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol?
(Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol has a molecular weight of 189.22 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[methyl(1-nitropropyl)amino]prop-2-en-1-ol is sourced from PubChem (CID 139541353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).