(3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine

C9H17N3O2 — CID 134923419

IUPAC(3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine
SMILESC/C(C=C(N(C)C)N(C)C)=C\[N+](=O)[O-]
InChIInChI=1S/C9H17N3O2/c1-8(7-12(13)14)6-9(10(2)3)11(4)5/h6-7H,1-5H3/b8-7+
InChIKeyWHQOFUDXWLRRFU-BQYQJAHWSA-N
MW199.25 g/mol
LogP1.13
Rot. Bonds4

About (3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine

(3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine (PubChem CID 134923419) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is (3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine.

Molecular Properties

Compound Name(3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine
PubChem CID134923419
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name(3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine
SMILESC/C(C=C(N(C)C)N(C)C)=C\[N+](=O)[O-]
InChIInChI=1S/C9H17N3O2/c1-8(7-12(13)14)6-9(10(2)3)11(4)5/h6-7H,1-5H3/b8-7+
InChIKeyWHQOFUDXWLRRFU-BQYQJAHWSA-N
XLogP1.13
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 71423642
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2,4-dimethyl-3-(nitromethylidene)pentane
CID 59382813
(E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine
CID 59018998
(E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 140634457
1-[(Z)-1-nitroprop-1-en-2-yl]pyrrolidine
CID 58723509
(E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene
CID 10130230
bis((2-nitro-1-sulfaniumylethenyl)sulfanium);platinum(2+)
CID 4223018
dipotassium;2-nitroethene-1,1-dithiol
CID 136799546
calcium;acetate;nitrate
CID 175242971
(E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene
CID 134875400

Frequently Asked Questions

What is the IUPAC name of (3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine?
The IUPAC name of (3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine (CID 134923419) is (3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine.
What is the SMILES notation for (3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine?
The canonical SMILES for (3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine is C/C(C=C(N(C)C)N(C)C)=C\[N+](=O)[O-].
What is the InChIKey of (3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine?
The InChIKey is WHQOFUDXWLRRFU-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-8(7-12(13)14)6-9(10(2)3)11(4)5/h6-7H,1-5H3/b8-7+.
What are the key properties of (3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine?
(3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine has a molecular weight of 199.25 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine is sourced from PubChem (CID 134923419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).