1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol

C10H13BrN2O4 — CID 171892400

IUPAC1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
SMILESNc1cc(C(O)C(O)CCBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O4/c11-4-3-9(14)10(15)6-1-2-8(13(16)17)7(12)5-6/h1-2,5,9-10,14-15H,3-4,12H2
InChIKeyPXZYZFZXGUWJBD-UHFFFAOYSA-N
MW305.13 g/mol
LogP1.36
Rot. Bonds5

About 1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol

1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol (PubChem CID 171892400) has the molecular formula C10H13BrN2O4 and a molecular weight of 305.13 g/mol. Its IUPAC name is 1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
PubChem CID171892400
Molecular FormulaC10H13BrN2O4
Molecular Weight305.13 g/mol
Exact Mass304.01
IUPAC Name1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
SMILESNc1cc(C(O)C(O)CCBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O4/c11-4-3-9(14)10(15)6-1-2-8(13(16)17)7(12)5-6/h1-2,5,9-10,14-15H,3-4,12H2
InChIKeyPXZYZFZXGUWJBD-UHFFFAOYSA-N
XLogP1.36
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
CID 171860481
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892378
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
CID 171873213
4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
CID 171892698
ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate
CID 171892929
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde
CID 171874800
5-(bromomethyl)-2-nitroaniline
CID 91281437
S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876324

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol?
The IUPAC name of 1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol (CID 171892400) is 1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol.
What is the SMILES notation for 1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol?
The canonical SMILES for 1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol is Nc1cc(C(O)C(O)CCBr)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol?
The InChIKey is PXZYZFZXGUWJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4/c11-4-3-9(14)10(15)6-1-2-8(13(16)17)7(12)5-6/h1-2,5,9-10,14-15H,3-4,12H2.
What are the key properties of 1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol?
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol has a molecular weight of 305.13 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol is sourced from PubChem (CID 171892400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).