(E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine

C8H17N3O2 — CID 140634457

IUPAC(E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
SMILESCCCCN/C(=C\[N+](=O)[O-])N(C)C
InChIInChI=1S/C8H17N3O2/c1-4-5-6-9-8(10(2)3)7-11(12)13/h7,9H,4-6H2,1-3H3/b8-7+
InChIKeyBBKDSVISZFTLCM-BQYQJAHWSA-N
MW187.24 g/mol
LogP1.01
Rot. Bonds6

About (E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine

(E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine (PubChem CID 140634457) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is (E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
PubChem CID140634457
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name(E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
SMILESCCCCN/C(=C\[N+](=O)[O-])N(C)C
InChIInChI=1S/C8H17N3O2/c1-4-5-6-9-8(10(2)3)7-11(12)13/h7,9H,4-6H2,1-3H3/b8-7+
InChIKeyBBKDSVISZFTLCM-BQYQJAHWSA-N
XLogP1.01
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine (CID 140634457) is (E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine is CCCCN/C(=C\[N+](=O)[O-])N(C)C.
What is the InChIKey of (E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine?
The InChIKey is BBKDSVISZFTLCM-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-4-5-6-9-8(10(2)3)7-11(12)13/h7,9H,4-6H2,1-3H3/b8-7+.
What are the key properties of (E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine?
(E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine has a molecular weight of 187.24 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 140634457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).