1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone

C14H16N2O3 — CID 104613695

IUPAC1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone
SMILESC=CCN(c1ccc([N+](=O)[O-])c(C(C)=O)c1)C1CC1
InChIInChI=1S/C14H16N2O3/c1-3-8-15(11-4-5-11)12-6-7-14(16(18)19)13(9-12)10(2)17/h3,6-7,9,11H,1,4-5,8H2,2H3
InChIKeySZYAARGJDYJIBO-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.95
Rot. Bonds6

About 1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone

1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone (PubChem CID 104613695) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone
PubChem CID104613695
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone
SMILESC=CCN(c1ccc([N+](=O)[O-])c(C(C)=O)c1)C1CC1
InChIInChI=1S/C14H16N2O3/c1-3-8-15(11-4-5-11)12-6-7-14(16(18)19)13(9-12)10(2)17/h3,6-7,9,11H,1,4-5,8H2,2H3
InChIKeySZYAARGJDYJIBO-UHFFFAOYSA-N
XLogP2.95
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone
CID 104613484
5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404768
5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 102863201
5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104700098
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
CID 75399270
2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile
CID 113433123
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404765
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
CID 63671403
1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
CID 104613559
1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 112754463

Frequently Asked Questions

What is the IUPAC name of 1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone (CID 104613695) is 1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone is C=CCN(c1ccc([N+](=O)[O-])c(C(C)=O)c1)C1CC1.
What is the InChIKey of 1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone?
The InChIKey is SZYAARGJDYJIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-8-15(11-4-5-11)12-6-7-14(16(18)19)13(9-12)10(2)17/h3,6-7,9,11H,1,4-5,8H2,2H3.
What are the key properties of 1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone?
1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone has a molecular weight of 260.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).