(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine

C11H15N3O3 — CID 113414919

IUPAC(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine
SMILESCOc1ccc([N+](=O)[O-])c(NC/C=C/CN)c1
InChIInChI=1S/C11H15N3O3/c1-17-9-4-5-11(14(15)16)10(8-9)13-7-3-2-6-12/h2-5,8,13H,6-7,12H2,1H3/b3-2+
InChIKeyDPNJPAAPCWEEIG-NSCUHMNNSA-N
MW237.26 g/mol
LogP1.53
Rot. Bonds6

About (E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine

(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine (PubChem CID 113414919) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine
PubChem CID113414919
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine
SMILESCOc1ccc([N+](=O)[O-])c(NC/C=C/CN)c1
InChIInChI=1S/C11H15N3O3/c1-17-9-4-5-11(14(15)16)10(8-9)13-7-3-2-6-12/h2-5,8,13H,6-7,12H2,1H3/b3-2+
InChIKeyDPNJPAAPCWEEIG-NSCUHMNNSA-N
XLogP1.53
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile
CID 104713993
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
CID 115657655
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
CID 103704686
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
CID 113414915
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
CID 103736861

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine?
The IUPAC name of (E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine (CID 113414919) is (E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine is COc1ccc([N+](=O)[O-])c(NC/C=C/CN)c1.
What is the InChIKey of (E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine?
The InChIKey is DPNJPAAPCWEEIG-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-17-9-4-5-11(14(15)16)10(8-9)13-7-3-2-6-12/h2-5,8,13H,6-7,12H2,1H3/b3-2+.
What are the key properties of (E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine?
(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine has a molecular weight of 237.26 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 113414919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).