N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline

C13H14N2O2 — CID 126614867

IUPACN-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline
SMILESC#C/C=C(/C)N(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O2/c1-4-7-11(3)14(5-2)12-8-6-9-13(10-12)15(16)17/h1,6-10H,5H2,2-3H3/b11-7-
InChIKeyUOHQOVSUPZNWQU-XFFZJAGNSA-N
MW230.27 g/mol
LogP2.96
Rot. Bonds4

About N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline

N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline (PubChem CID 126614867) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline.

Molecular Properties

Compound NameN-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline
PubChem CID126614867
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC NameN-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline
SMILESC#C/C=C(/C)N(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O2/c1-4-7-11(3)14(5-2)12-8-6-9-13(10-12)15(16)17/h1,6-10H,5H2,2-3H3/b11-7-
InChIKeyUOHQOVSUPZNWQU-XFFZJAGNSA-N
XLogP2.96
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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(Z)-1-(diethylamino)-2-(3-nitrophenyl)ethenol
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methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
N-methyl-N-(3-nitrophenyl)butanamide
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(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid
CID 100521914
3-methyl-N-(3-nitrophenyl)-N-propylfuran-2-carboxamide
CID 99840653
methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate
CID 121223954
N,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973
N,N-dichloro-3-nitroaniline
CID 119097534
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline?
The IUPAC name of N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline (CID 126614867) is N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline.
What is the SMILES notation for N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline?
The canonical SMILES for N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline is C#C/C=C(/C)N(CC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline?
The InChIKey is UOHQOVSUPZNWQU-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-4-7-11(3)14(5-2)12-8-6-9-13(10-12)15(16)17/h1,6-10H,5H2,2-3H3/b11-7-.
What are the key properties of N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline?
N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline has a molecular weight of 230.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline is sourced from PubChem (CID 126614867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).