2-chloro-6-nitro-N-pent-1-yn-3-ylaniline

C11H11ClN2O2 — CID 106231232

IUPAC2-chloro-6-nitro-N-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O2/c1-3-8(4-2)13-11-9(12)6-5-7-10(11)14(15)16/h1,5-8,13H,4H2,2H3
InChIKeyGOCYLJVSGKIIJU-UHFFFAOYSA-N
MW238.67 g/mol
LogP3.07
Rot. Bonds4

About 2-chloro-6-nitro-N-pent-1-yn-3-ylaniline

2-chloro-6-nitro-N-pent-1-yn-3-ylaniline (PubChem CID 106231232) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 2-chloro-6-nitro-N-pent-1-yn-3-ylaniline.

Molecular Properties

Compound Name2-chloro-6-nitro-N-pent-1-yn-3-ylaniline
PubChem CID106231232
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name2-chloro-6-nitro-N-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O2/c1-3-8(4-2)13-11-9(12)6-5-7-10(11)14(15)16/h1,5-8,13H,4H2,2H3
InChIKeyGOCYLJVSGKIIJU-UHFFFAOYSA-N
XLogP3.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 53.07
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

2-(2-chloro-6-nitroanilino)-N-propylpropanamide
CID 62085502
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
CID 106231013
N-(2-chloro-6-nitrophenyl)propanamide
CID 69018595
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
2-chloro-6-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 62085677
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
2-chloro-6-nitro-N-octylaniline
CID 115569026
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
CID 62083904
2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63540556
2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 114062753
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-N-pent-1-yn-3-ylaniline?
The IUPAC name of 2-chloro-6-nitro-N-pent-1-yn-3-ylaniline (CID 106231232) is 2-chloro-6-nitro-N-pent-1-yn-3-ylaniline.
What is the SMILES notation for 2-chloro-6-nitro-N-pent-1-yn-3-ylaniline?
The canonical SMILES for 2-chloro-6-nitro-N-pent-1-yn-3-ylaniline is C#CC(CC)Nc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-nitro-N-pent-1-yn-3-ylaniline?
The InChIKey is GOCYLJVSGKIIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-3-8(4-2)13-11-9(12)6-5-7-10(11)14(15)16/h1,5-8,13H,4H2,2H3.
What are the key properties of 2-chloro-6-nitro-N-pent-1-yn-3-ylaniline?
2-chloro-6-nitro-N-pent-1-yn-3-ylaniline has a molecular weight of 238.67 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-N-pent-1-yn-3-ylaniline is sourced from PubChem (CID 106231232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).