(E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine

C14H23N5O2 — CID 145427834

IUPAC(E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine
SMILESC=NN(Cc1nccn1C)/C(CCC(C)C)=C(\C)[N+](=O)[O-]
InChIInChI=1S/C14H23N5O2/c1-11(2)6-7-13(12(3)19(20)21)18(15-4)10-14-16-8-9-17(14)5/h8-9,11H,4,6-7,10H2,1-3,5H3/b13-12+
InChIKeySCPNJYVVILLMGK-OUKQBFOZSA-N
MW293.37 g/mol
LogP2.78
Rot. Bonds8

About (E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine

(E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine (PubChem CID 145427834) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine.

Molecular Properties

Compound Name(E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine
PubChem CID145427834
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name(E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine
SMILESC=NN(Cc1nccn1C)/C(CCC(C)C)=C(\C)[N+](=O)[O-]
InChIInChI=1S/C14H23N5O2/c1-11(2)6-7-13(12(3)19(20)21)18(15-4)10-14-16-8-9-17(14)5/h8-9,11H,4,6-7,10H2,1-3,5H3/b13-12+
InChIKeySCPNJYVVILLMGK-OUKQBFOZSA-N
XLogP2.78
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(NE)-N-[[1-ethyl-3-(4-methyl-4-nitropentyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 136002073
(NE)-N-[[1-(3,4-dimethyl-4-nitropentyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 136002079
(NE)-N-[[1-methyl-3-(4-methyl-4-nitropentyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 136002100
(NE)-N-[[1-ethyl-3-(4-methyl-4-nitropentyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 136002074
(NE)-N-[[1-(3,4-dimethyl-4-nitropentyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 136002080
(NE)-N-[[1-methyl-3-(4-methyl-4-nitropentyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 136002101
4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine
CID 70287129
(Z,Z)-4-(2-methylimidazol-1-yl)-N-[(E)-2-methyl-1-piperidin-1-ylbut-1-enyl]-3-nitropent-3-en-2-imine
CID 141961766
ethane;(Z)-N-(4-methylhex-3-en-3-yl)-5-(2-methylimidazol-1-yl)-4-nitrohex-4-en-3-imine
CID 141961769
(Z)-3-(2-methylimidazol-1-yl)-N-[(E)-3-methylpent-2-en-2-yl]-2-nitrobut-2-en-1-imine
CID 141961783
1-[(5-Methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole
CID 174257166
(Z)-N-(4-methylhex-3-en-3-yl)-5-(2-methylimidazol-1-yl)-4-nitrohex-4-en-3-imine
CID 141961770

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine?
The IUPAC name of (E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine (CID 145427834) is (E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine.
What is the SMILES notation for (E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine?
The canonical SMILES for (E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine is C=NN(Cc1nccn1C)/C(CCC(C)C)=C(\C)[N+](=O)[O-].
What is the InChIKey of (E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine?
The InChIKey is SCPNJYVVILLMGK-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-11(2)6-7-13(12(3)19(20)21)18(15-4)10-14-16-8-9-17(14)5/h8-9,11H,4,6-7,10H2,1-3,5H3/b13-12+.
What are the key properties of (E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine?
(E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine has a molecular weight of 293.37 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine is sourced from PubChem (CID 145427834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).