(Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine

C14H17N3O2 — CID 176940742

IUPAC(Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine
SMILESCc1ccc([N+](=O)[O-])cc1/C(N)=C/C=N/CC1CC1
InChIInChI=1S/C14H17N3O2/c1-10-2-5-12(17(18)19)8-13(10)14(15)6-7-16-9-11-3-4-11/h2,5-8,11H,3-4,9,15H2,1H3/b14-6-,16-7+
InChIKeyYGDYYLFDCXWWMC-UNACTLIJSA-N
MW259.31 g/mol
LogP2.68
Rot. Bonds5

About (Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine

(Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine (PubChem CID 176940742) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine
PubChem CID176940742
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine
SMILESCc1ccc([N+](=O)[O-])cc1/C(N)=C/C=N/CC1CC1
InChIInChI=1S/C14H17N3O2/c1-10-2-5-12(17(18)19)8-13(10)14(15)6-7-16-9-11-3-4-11/h2,5-8,11H,3-4,9,15H2,1H3/b14-6-,16-7+
InChIKeyYGDYYLFDCXWWMC-UNACTLIJSA-N
XLogP2.68
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine?
The IUPAC name of (Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine (CID 176940742) is (Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine.
What is the SMILES notation for (Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine?
The canonical SMILES for (Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine is Cc1ccc([N+](=O)[O-])cc1/C(N)=C/C=N/CC1CC1.
What is the InChIKey of (Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine?
The InChIKey is YGDYYLFDCXWWMC-UNACTLIJSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-2-5-12(17(18)19)8-13(10)14(15)6-7-16-9-11-3-4-11/h2,5-8,11H,3-4,9,15H2,1H3/b14-6-,16-7+.
What are the key properties of (Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine?
(Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine has a molecular weight of 259.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(cyclopropylmethylimino)-1-(2-methyl-5-nitrophenyl)prop-1-en-1-amine is sourced from PubChem (CID 176940742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).