1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine

C13H16N6O2 — CID 70353860

IUPAC1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine
SMILESC=CCN(N)c1nn(C(N)C=C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H16N6O2/c1-3-7-17(15)13-10-8-9(19(20)21)5-6-11(10)18(16-13)12(14)4-2/h3-6,8,12H,1-2,7,14-15H2
InChIKeyOJYJTVFLPGTMOU-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.45
Rot. Bonds6

About 1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine

1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine (PubChem CID 70353860) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine
PubChem CID70353860
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine
SMILESC=CCN(N)c1nn(C(N)C=C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H16N6O2/c1-3-7-17(15)13-10-8-9(19(20)21)5-6-11(10)18(16-13)12(14)4-2/h3-6,8,12H,1-2,7,14-15H2
InChIKeyOJYJTVFLPGTMOU-UHFFFAOYSA-N
XLogP1.45
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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

1-(1-aminoprop-2-enyl)-5-nitroindazol-3-amine
CID 70353874
2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline
CID 11379268
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole
CID 155672857
5-nitro-3-prop-2-enoxy-1,2-benzothiazole
CID 119089312
1-(4-nitrophenyl)but-3-en-1-amine
CID 10821570
(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171225556
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
3-nitro-9-(prop-2-enoxymethyl)carbazole
CID 12067576
N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine
CID 46228401

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine?
The IUPAC name of 1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine (CID 70353860) is 1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine.
What is the SMILES notation for 1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine?
The canonical SMILES for 1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine is C=CCN(N)c1nn(C(N)C=C)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine?
The InChIKey is OJYJTVFLPGTMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-3-7-17(15)13-10-8-9(19(20)21)5-6-11(10)18(16-13)12(14)4-2/h3-6,8,12H,1-2,7,14-15H2.
What are the key properties of 1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine?
1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine has a molecular weight of 288.31 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino(prop-2-enyl)amino]-5-nitroindazol-1-yl]prop-2-en-1-amine is sourced from PubChem (CID 70353860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).