ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine

C10H18N2O2 — CID 171549648

IUPACethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine
SMILESC=C/C=C\C(=C(\C)NC)[N+](=O)[O-].CC
InChIInChI=1S/C8H12N2O2.C2H6/c1-4-5-6-8(10(11)12)7(2)9-3;1-2/h4-6,9H,1H2,2-3H3;1-2H3/b6-5-,8-7+;
InChIKeyONIUHALJZULCRX-DUZKJZLISA-N
MW198.27 g/mol
LogP2.48
Rot. Bonds4

About ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine

ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine (PubChem CID 171549648) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Nameethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine
PubChem CID171549648
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nameethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine
SMILESC=C/C=C\C(=C(\C)NC)[N+](=O)[O-].CC
InChIInChI=1S/C8H12N2O2.C2H6/c1-4-5-6-8(10(11)12)7(2)9-3;1-2/h4-6,9H,1H2,2-3H3;1-2H3/b6-5-,8-7+;
InChIKeyONIUHALJZULCRX-DUZKJZLISA-N
XLogP2.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2E,4Z)-N,3-dimethylhepta-2,4,6-trien-2-amine
CID 134369186
(2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane
CID 143696304
ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide
CID 143887807
(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane
CID 142091501
(1Z,3Z)-N,2-dimethylhexa-1,3,5-trien-1-amine
CID 126689878
(3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene
CID 143833775
ethane;(2E,4E,5Z)-4-ethylidene-N-methylocta-2,5,7-trienamide
CID 142901922
(2Z,3Z)-2-(1-methoxyethylidene)-N-methylhexa-3,5-dienamide
CID 144546397
(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene
CID 143769557
ethane;ethene;(E)-2-nitrobut-2-ene;prop-1-ene
CID 143371812
(3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane
CID 145134007
ethane;N-[(3Z)-hexa-1,3,5-trien-2-yl]methanesulfonamide
CID 143436219

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine?
The IUPAC name of ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine (CID 171549648) is ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine.
What is the SMILES notation for ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine?
The canonical SMILES for ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine is C=C/C=C\C(=C(\C)NC)[N+](=O)[O-].CC.
What is the InChIKey of ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine?
The InChIKey is ONIUHALJZULCRX-DUZKJZLISA-N. The full InChI is InChI=1S/C8H12N2O2.C2H6/c1-4-5-6-8(10(11)12)7(2)9-3;1-2/h4-6,9H,1H2,2-3H3;1-2H3/b6-5-,8-7+;.
What are the key properties of ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine?
ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine has a molecular weight of 198.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine is sourced from PubChem (CID 171549648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).