4-methyl-3-nitro-N-pent-3-ynylaniline

C12H14N2O2 — CID 116644459

IUPAC4-methyl-3-nitro-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2/c1-3-4-5-8-13-11-7-6-10(2)12(9-11)14(15)16/h6-7,9,13H,5,8H2,1-2H3
InChIKeyLJZLUBMYWMMBHS-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.73
Rot. Bonds4

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

4-methyl-3-nitro-N-pent-3-ynylaniline (PubChem CID 116644459) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-pent-3-ynylaniline.

Molecular Properties

Compound Name4-methyl-3-nitro-N-pent-3-ynylaniline
PubChem CID116644459
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-methyl-3-nitro-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2/c1-3-4-5-8-13-11-7-6-10(2)12(9-11)14(15)16/h6-7,9,13H,5,8H2,1-2H3
InChIKeyLJZLUBMYWMMBHS-UHFFFAOYSA-N
XLogP2.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.73
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

N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
N-methyl-3-(4-methyl-3-nitroanilino)propanamide
CID 55131710
N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide
CID 106337440
2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
CID 114384276
5-bromo-2-nitro-N-pent-3-ynylaniline
CID 116644467
N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 63536591
N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline
CID 63237763
2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline
CID 115978092
4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-pent-3-ynylaniline?
The IUPAC name of 4-methyl-3-nitro-N-pent-3-ynylaniline (CID 116644459) is 4-methyl-3-nitro-N-pent-3-ynylaniline.
What is the SMILES notation for 4-methyl-3-nitro-N-pent-3-ynylaniline?
The canonical SMILES for 4-methyl-3-nitro-N-pent-3-ynylaniline is CC#CCCNc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-nitro-N-pent-3-ynylaniline?
The InChIKey is LJZLUBMYWMMBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-4-5-8-13-11-7-6-10(2)12(9-11)14(15)16/h6-7,9,13H,5,8H2,1-2H3.
What are the key properties of 4-methyl-3-nitro-N-pent-3-ynylaniline?
4-methyl-3-nitro-N-pent-3-ynylaniline has a molecular weight of 218.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-pent-3-ynylaniline is sourced from PubChem (CID 116644459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).