2-iodo-4-nitro-N-prop-2-ynylaniline

C9H7IN2O2 — CID 66093900

IUPAC2-iodo-4-nitro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C9H7IN2O2/c1-2-5-11-9-4-3-7(12(13)14)6-8(9)10/h1,3-4,6,11H,5H2
InChIKeyBFAQSGLFADTXLJ-UHFFFAOYSA-N
MW302.07 g/mol
LogP2.24
Rot. Bonds3

About 2-iodo-4-nitro-N-prop-2-ynylaniline

2-iodo-4-nitro-N-prop-2-ynylaniline (PubChem CID 66093900) has the molecular formula C9H7IN2O2 and a molecular weight of 302.07 g/mol. Its IUPAC name is 2-iodo-4-nitro-N-prop-2-ynylaniline.

Molecular Properties

Compound Name2-iodo-4-nitro-N-prop-2-ynylaniline
PubChem CID66093900
Molecular FormulaC9H7IN2O2
Molecular Weight302.07 g/mol
Exact Mass301.96
IUPAC Name2-iodo-4-nitro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C9H7IN2O2/c1-2-5-11-9-4-3-7(12(13)14)6-8(9)10/h1,3-4,6,11H,5H2
InChIKeyBFAQSGLFADTXLJ-UHFFFAOYSA-N
XLogP2.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.07
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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

N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
2-iodo-4-nitro-N-octylaniline
CID 115568882
N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
CID 66093913
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
1-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 66095755
2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 66095950
1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66095958
1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol
CID 106145416
1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
CID 114093681
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitro-N-prop-2-ynylaniline?
The IUPAC name of 2-iodo-4-nitro-N-prop-2-ynylaniline (CID 66093900) is 2-iodo-4-nitro-N-prop-2-ynylaniline.
What is the SMILES notation for 2-iodo-4-nitro-N-prop-2-ynylaniline?
The canonical SMILES for 2-iodo-4-nitro-N-prop-2-ynylaniline is C#CCNc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-iodo-4-nitro-N-prop-2-ynylaniline?
The InChIKey is BFAQSGLFADTXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN2O2/c1-2-5-11-9-4-3-7(12(13)14)6-8(9)10/h1,3-4,6,11H,5H2.
What are the key properties of 2-iodo-4-nitro-N-prop-2-ynylaniline?
2-iodo-4-nitro-N-prop-2-ynylaniline has a molecular weight of 302.07 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-N-prop-2-ynylaniline is sourced from PubChem (CID 66093900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).