3-methoxy-4-nitro-N-pent-4-ynylaniline

C12H14N2O3 — CID 103704458

IUPAC3-methoxy-4-nitro-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H14N2O3/c1-3-4-5-8-13-10-6-7-11(14(15)16)12(9-10)17-2/h1,6-7,9,13H,4-5,8H2,2H3
InChIKeyPOHCLHAQNNJSEA-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.43
Rot. Bonds6

About 3-methoxy-4-nitro-N-pent-4-ynylaniline

3-methoxy-4-nitro-N-pent-4-ynylaniline (PubChem CID 103704458) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-methoxy-4-nitro-N-pent-4-ynylaniline.

Molecular Properties

Compound Name3-methoxy-4-nitro-N-pent-4-ynylaniline
PubChem CID103704458
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-methoxy-4-nitro-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H14N2O3/c1-3-4-5-8-13-10-6-7-11(14(15)16)12(9-10)17-2/h1,6-7,9,13H,4-5,8H2,2H3
InChIKeyPOHCLHAQNNJSEA-UHFFFAOYSA-N
XLogP2.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
4-chloro-3-methoxy-N-pent-4-ynylaniline
CID 107265988
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
3-bromo-4-methoxy-N-pent-4-ynylaniline
CID 115872040
N-hex-5-ynyl-3-methoxy-4-nitrobenzamide
CID 103757993

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-nitro-N-pent-4-ynylaniline?
The IUPAC name of 3-methoxy-4-nitro-N-pent-4-ynylaniline (CID 103704458) is 3-methoxy-4-nitro-N-pent-4-ynylaniline.
What is the SMILES notation for 3-methoxy-4-nitro-N-pent-4-ynylaniline?
The canonical SMILES for 3-methoxy-4-nitro-N-pent-4-ynylaniline is C#CCCCNc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 3-methoxy-4-nitro-N-pent-4-ynylaniline?
The InChIKey is POHCLHAQNNJSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-4-5-8-13-10-6-7-11(14(15)16)12(9-10)17-2/h1,6-7,9,13H,4-5,8H2,2H3.
What are the key properties of 3-methoxy-4-nitro-N-pent-4-ynylaniline?
3-methoxy-4-nitro-N-pent-4-ynylaniline has a molecular weight of 234.25 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-nitro-N-pent-4-ynylaniline is sourced from PubChem (CID 103704458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).