2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline

C11H11ClN2O3 — CID 170468578

IUPAC2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline
SMILESCOc1cc(C#CCCCl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O3/c1-17-9-6-8(4-2-3-5-12)11(13)10(7-9)14(15)16/h6-7H,3,5,13H2,1H3
InChIKeyJMSBZXKNIGJRMK-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.17
Rot. Bonds3

About 2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline

2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline (PubChem CID 170468578) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline
PubChem CID170468578
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline
SMILESCOc1cc(C#CCCCl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O3/c1-17-9-6-8(4-2-3-5-12)11(13)10(7-9)14(15)16/h6-7H,3,5,13H2,1H3
InChIKeyJMSBZXKNIGJRMK-UHFFFAOYSA-N
XLogP2.17
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-yne-1-thiol
CID 169487426
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate
CID 170470352
1-(4-chlorobut-1-ynyl)-3-methoxy-5-nitrobenzene
CID 170468394
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
3-(4-chlorobut-1-ynyl)-4-nitroaniline
CID 170468082
1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
CID 170468379
3-(4-chlorobut-1-ynyl)-5-methoxyaniline
CID 170467845
4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine
CID 170465436
methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate
CID 170470086
2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene
CID 170468047
5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170468411
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline (CID 170468578) is 2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline is COc1cc(C#CCCCl)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline?
The InChIKey is JMSBZXKNIGJRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-17-9-6-8(4-2-3-5-12)11(13)10(7-9)14(15)16/h6-7H,3,5,13H2,1H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline?
2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline has a molecular weight of 254.67 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline is sourced from PubChem (CID 170468578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).