but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene

C34H46N6O4 — CID 162194735

IUPACbut-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene
SMILESC=CC.CC.CC.CC=CC.Cc1cccc(Nc2ncccc2[N+](=O)[O-])c1.O=[N+]([O-])c1cccnc1Nc1ccccc1
InChIInChI=1S/C12H11N3O2.C11H9N3O2.C4H8.C3H6.2C2H6/c1-9-4-2-5-10(8-9)14-12-11(15(16)17)6-3-7-13-12;15-14(16)10-7-4-8-12-11(10)13-9-5-2-1-3-6-9;1-3-4-2;1-3-2;2*1-2/h2-8H,1H3,(H,13,14);1-8H,(H,12,13);3-4H,1-2H3;3H,1H2,2H3;2*1-2H3
InChIKeyZQUFWGPLXNCPQG-UHFFFAOYSA-N
MW602.78 g/mol
LogP10.60
Rot. Bonds6

About but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene

but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene (PubChem CID 162194735) has the molecular formula C34H46N6O4 and a molecular weight of 602.78 g/mol. Its IUPAC name is but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene.

Molecular Properties

Compound Namebut-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene
PubChem CID162194735
Molecular FormulaC34H46N6O4
Molecular Weight602.78 g/mol
Exact Mass602.36
IUPAC Namebut-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene
SMILESC=CC.CC.CC.CC=CC.Cc1cccc(Nc2ncccc2[N+](=O)[O-])c1.O=[N+]([O-])c1cccnc1Nc1ccccc1
InChIInChI=1S/C12H11N3O2.C11H9N3O2.C4H8.C3H6.2C2H6/c1-9-4-2-5-10(8-9)14-12-11(15(16)17)6-3-7-13-12;15-14(16)10-7-4-8-12-11(10)13-9-5-2-1-3-6-9;1-3-4-2;1-3-2;2*1-2/h2-8H,1H3,(H,13,14);1-8H,(H,12,13);3-4H,1-2H3;3H,1H2,2H3;2*1-2H3
InChIKeyZQUFWGPLXNCPQG-UHFFFAOYSA-N
XLogP10.60
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 114043882
3-nitro-N-(2,4,6-trimethylphenyl)pyridin-2-amine
CID 23279474
3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine
CID 54156368
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002
2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366402
3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde
CID 88643270
(4-methoxyphenyl)-[3-[(3-nitro-2-pyridinyl)amino]phenyl]methanone
CID 22724521
N-(3,5-difluoro-4-methoxyphenyl)-3-nitropyridin-2-amine
CID 47059552
N-methyl-3-nitropyridin-2-amine
CID 556349
methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
CID 67021570
1-(3-nitro-2-pyridinyl)-3-phenylurea
CID 134095340

Frequently Asked Questions

What is the IUPAC name of but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene?
The IUPAC name of but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene (CID 162194735) is but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene.
What is the SMILES notation for but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene?
The canonical SMILES for but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene is C=CC.CC.CC.CC=CC.Cc1cccc(Nc2ncccc2[N+](=O)[O-])c1.O=[N+]([O-])c1cccnc1Nc1ccccc1.
What is the InChIKey of but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene?
The InChIKey is ZQUFWGPLXNCPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2.C11H9N3O2.C4H8.C3H6.2C2H6/c1-9-4-2-5-10(8-9)14-12-11(15(16)17)6-3-7-13-12;15-14(16)10-7-4-8-12-11(10)13-9-5-2-1-3-6-9;1-3-4-2;1-3-2;2*1-2/h2-8H,1H3,(H,13,14);1-8H,(H,12,13);3-4H,1-2H3;3H,1H2,2H3;2*1-2H3.
What are the key properties of but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene?
but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene has a molecular weight of 602.78 g/mol, XLogP of 10.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene is sourced from PubChem (CID 162194735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).