4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline

C13H16N2O4 — CID 103578140

IUPAC4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-5-9(6-2)14-10-7-12(18-3)13(19-4)8-11(10)15(16)17/h1,7-9,14H,6H2,2-4H3
InChIKeyLLQPOVYVMSIBQG-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.44
Rot. Bonds6

About 4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline

4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline (PubChem CID 103578140) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline
PubChem CID103578140
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-5-9(6-2)14-10-7-12(18-3)13(19-4)8-11(10)15(16)17/h1,7-9,14H,6H2,2-4H3
InChIKeyLLQPOVYVMSIBQG-UHFFFAOYSA-N
XLogP2.44
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid
CID 83005286
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234
2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine
CID 83008002
2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline
CID 103413347
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine
CID 83007872
N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide
CID 106231377
2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296
2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide
CID 83005503

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline (CID 103578140) is 4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline is C#CC(CC)Nc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline?
The InChIKey is LLQPOVYVMSIBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-5-9(6-2)14-10-7-12(18-3)13(19-4)8-11(10)15(16)17/h1,7-9,14H,6H2,2-4H3.
What are the key properties of 4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline?
4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline has a molecular weight of 264.28 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline is sourced from PubChem (CID 103578140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).