N-but-2-ynyl-2-chloro-4-nitroaniline

C10H9ClN2O2 — CID 115869271

IUPACN-but-2-ynyl-2-chloro-4-nitroaniline
SMILESCC#CCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H9ClN2O2/c1-2-3-6-12-10-5-4-8(13(14)15)7-9(10)11/h4-5,7,12H,6H2,1H3
InChIKeyJEQCFJMDMBBHBR-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.68
Rot. Bonds3

About N-but-2-ynyl-2-chloro-4-nitroaniline

N-but-2-ynyl-2-chloro-4-nitroaniline (PubChem CID 115869271) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is N-but-2-ynyl-2-chloro-4-nitroaniline.

Molecular Properties

Compound NameN-but-2-ynyl-2-chloro-4-nitroaniline
PubChem CID115869271
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC NameN-but-2-ynyl-2-chloro-4-nitroaniline
SMILESCC#CCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H9ClN2O2/c1-2-3-6-12-10-5-4-8(13(14)15)7-9(10)11/h4-5,7,12H,6H2,1H3
InChIKeyJEQCFJMDMBBHBR-UHFFFAOYSA-N
XLogP2.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.68
H-Bond Donors ≤ 51
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

N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
N,2-dichloro-4-nitroaniline
CID 57242965
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
N-(2-chloro-4-nitrophenyl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 28543307
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline
CID 114100888
2-chloro-1-(dimethylsulfamoylamino)-4-nitrobenzene
CID 3515544
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-2-chloro-4-nitroaniline?
The IUPAC name of N-but-2-ynyl-2-chloro-4-nitroaniline (CID 115869271) is N-but-2-ynyl-2-chloro-4-nitroaniline.
What is the SMILES notation for N-but-2-ynyl-2-chloro-4-nitroaniline?
The canonical SMILES for N-but-2-ynyl-2-chloro-4-nitroaniline is CC#CCNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-but-2-ynyl-2-chloro-4-nitroaniline?
The InChIKey is JEQCFJMDMBBHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-2-3-6-12-10-5-4-8(13(14)15)7-9(10)11/h4-5,7,12H,6H2,1H3.
What are the key properties of N-but-2-ynyl-2-chloro-4-nitroaniline?
N-but-2-ynyl-2-chloro-4-nitroaniline has a molecular weight of 224.65 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-2-chloro-4-nitroaniline is sourced from PubChem (CID 115869271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).