2-chloro-4-nitro-N-pent-4-ynylaniline

C11H11ClN2O2 — CID 103704363

IUPAC2-chloro-4-nitro-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-2-3-4-7-13-11-6-5-9(14(15)16)8-10(11)12/h1,5-6,8,13H,3-4,7H2
InChIKeyDQJZXWUWWFJLSY-UHFFFAOYSA-N
MW238.67 g/mol
LogP3.07
Rot. Bonds5

About 2-chloro-4-nitro-N-pent-4-ynylaniline

2-chloro-4-nitro-N-pent-4-ynylaniline (PubChem CID 103704363) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-pent-4-ynylaniline.

Molecular Properties

Compound Name2-chloro-4-nitro-N-pent-4-ynylaniline
PubChem CID103704363
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name2-chloro-4-nitro-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-2-3-4-7-13-11-6-5-9(14(15)16)8-10(11)12/h1,5-6,8,13H,3-4,7H2
InChIKeyDQJZXWUWWFJLSY-UHFFFAOYSA-N
XLogP3.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', '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

2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
3-chloro-4-(pent-4-ynylamino)benzonitrile
CID 103878417
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895
N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 561067
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
N,2-dichloro-4-nitroaniline
CID 57242965
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-pent-4-ynylaniline?
The IUPAC name of 2-chloro-4-nitro-N-pent-4-ynylaniline (CID 103704363) is 2-chloro-4-nitro-N-pent-4-ynylaniline.
What is the SMILES notation for 2-chloro-4-nitro-N-pent-4-ynylaniline?
The canonical SMILES for 2-chloro-4-nitro-N-pent-4-ynylaniline is C#CCCCNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-pent-4-ynylaniline?
The InChIKey is DQJZXWUWWFJLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-2-3-4-7-13-11-6-5-9(14(15)16)8-10(11)12/h1,5-6,8,13H,3-4,7H2.
What are the key properties of 2-chloro-4-nitro-N-pent-4-ynylaniline?
2-chloro-4-nitro-N-pent-4-ynylaniline has a molecular weight of 238.67 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-pent-4-ynylaniline is sourced from PubChem (CID 103704363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).