4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol

C12H16N4O4 — CID 171891378

IUPAC4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1[nH]nc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C12H16N4O4/c1-13-5-4-10(17)12(18)11-8-3-2-7(16(19)20)6-9(8)14-15-11/h2-3,6,10,12-13,17-18H,4-5H2,1H3,(H,14,15)
InChIKeyZSTHQQFDXSATOG-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.47
Rot. Bonds6

About 4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol

4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol (PubChem CID 171891378) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol
PubChem CID171891378
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1[nH]nc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C12H16N4O4/c1-13-5-4-10(17)12(18)11-8-3-2-7(16(19)20)6-9(8)14-15-11/h2-3,6,10,12-13,17-18H,4-5H2,1H3,(H,14,15)
InChIKeyZSTHQQFDXSATOG-UHFFFAOYSA-N
XLogP0.47
TPSA124.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
CID 171874935
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(6-nitro-2H-indazol-3-yl)butyl]carbamate
CID 171887794
N-methyl-3-(5-nitro-2H-indazol-3-yl)prop-2-en-1-amine
CID 169474370
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde
CID 171890933
sodium;3-chloro-6-nitro-2H-indazole;hydride
CID 174516913
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol (CID 171891378) is 4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol is CNCCC(O)C(O)c1[nH]nc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol?
The InChIKey is ZSTHQQFDXSATOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-13-5-4-10(17)12(18)11-8-3-2-7(16(19)20)6-9(8)14-15-11/h2-3,6,10,12-13,17-18H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol?
4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol has a molecular weight of 280.28 g/mol, XLogP of 0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol is sourced from PubChem (CID 171891378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).