4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol

C10H15N3O4 — CID 171881639

IUPAC4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C10H15N3O4/c11-4-3-9(14)10(15)7-5-6(13(16)17)1-2-8(7)12/h1-2,5,9-10,14-15H,3-4,11-12H2
InChIKeyFRCHABCBNMAIKC-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.08
Rot. Bonds5

About 4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol

4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol (PubChem CID 171881639) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
PubChem CID171881639
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C10H15N3O4/c11-4-3-9(14)10(15)7-5-6(13(16)17)1-2-8(7)12/h1-2,5,9-10,14-15H,3-4,11-12H2
InChIKeyFRCHABCBNMAIKC-UHFFFAOYSA-N
XLogP-0.08
TPSA135.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
CID 171881976
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
1-(2-amino-5-nitrophenyl)ethane-1,2-diol
CID 11321550
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171881905
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol (CID 171881639) is 4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol is NCCC(O)C(O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol?
The InChIKey is FRCHABCBNMAIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c11-4-3-9(14)10(15)7-5-6(13(16)17)1-2-8(7)12/h1-2,5,9-10,14-15H,3-4,11-12H2.
What are the key properties of 4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol?
4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol has a molecular weight of 241.25 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol is sourced from PubChem (CID 171881639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).