4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol

C11H15N5O4 — CID 171880103

IUPAC4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
SMILESCNc1ccc(C(O)C(O)CCN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O4/c1-13-8-3-2-7(6-9(8)16(19)20)11(18)10(17)4-5-14-15-12/h2-3,6,10-11,13,17-18H,4-5H2,1H3
InChIKeyYBLWYDGUHXUEIG-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.73
Rot. Bonds7

About 4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol

4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol (PubChem CID 171880103) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
PubChem CID171880103
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
SMILESCNc1ccc(C(O)C(O)CCN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O4/c1-13-8-3-2-7(6-9(8)16(19)20)11(18)10(17)4-5-14-15-12/h2-3,6,10-11,13,17-18H,4-5H2,1H3
InChIKeyYBLWYDGUHXUEIG-UHFFFAOYSA-N
XLogP1.73
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912
3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
CID 170828659
N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide
CID 170826976
4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171879453
4-azido-1-(5-chloro-2-nitrophenyl)butane-1,2-diol
CID 171879907
4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol
CID 171880422
4-azido-1-(3-fluoro-4-hydrazinylphenyl)butane-1,2-diol
CID 171879429
4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
CID 171880176
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856
4-(4-azido-1,2-dihydroxybutyl)-2-chlorobenzaldehyde
CID 171879380
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
2-[4-(methylamino)-3-nitrophenyl]propanenitrile
CID 15558038

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol?
The IUPAC name of 4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol (CID 171880103) is 4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol.
What is the SMILES notation for 4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol?
The canonical SMILES for 4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol is CNc1ccc(C(O)C(O)CCN=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of 4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol?
The InChIKey is YBLWYDGUHXUEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-13-8-3-2-7(6-9(8)16(19)20)11(18)10(17)4-5-14-15-12/h2-3,6,10-11,13,17-18H,4-5H2,1H3.
What are the key properties of 4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol?
4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol has a molecular weight of 281.27 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol is sourced from PubChem (CID 171880103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).