2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide

C15H17N3O5 — CID 110016240

IUPAC2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide
SMILESCC(CC(O)c1ccco1)NC(=O)c1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-9(8-12(19)13-6-3-7-23-13)17-15(20)14-10(16)4-2-5-11(14)18(21)22/h2-7,9,12,19H,8,16H2,1H3,(H,17,20)
InChIKeyGGFVPPFULXKAKZ-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.01
Rot. Bonds6

About 2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide

2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide (PubChem CID 110016240) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide
PubChem CID110016240
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide
SMILESCC(CC(O)c1ccco1)NC(=O)c1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-9(8-12(19)13-6-3-7-23-13)17-15(20)14-10(16)4-2-5-11(14)18(21)22/h2-7,9,12,19H,8,16H2,1H3,(H,17,20)
InChIKeyGGFVPPFULXKAKZ-UHFFFAOYSA-N
XLogP2.01
TPSA131.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.01
H-Bond Donors ≤ 53
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

N-[1-(furan-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
CID 103799854
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788
2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide
CID 110016581
potassium 2-amino-6-nitrobenzoate
CID 71764475
N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-nitrobenzamide
CID 81413714
N-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-phenylfuran-2-carboxamide
CID 97247610
N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide
CID 18162486
(2S)-N-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-2-hydroxy-2-phenylacetamide
CID 99589419
N-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 97247632
4-bromo-N-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide
CID 97247644
N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide
CID 129381989
1-cyclopentyl-N-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]pyrazole-3-carboxamide
CID 97247623

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide?
The IUPAC name of 2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide (CID 110016240) is 2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide?
The canonical SMILES for 2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide is CC(CC(O)c1ccco1)NC(=O)c1c(N)cccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide?
The InChIKey is GGFVPPFULXKAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-9(8-12(19)13-6-3-7-23-13)17-15(20)14-10(16)4-2-5-11(14)18(21)22/h2-7,9,12,19H,8,16H2,1H3,(H,17,20).
What are the key properties of 2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide?
2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide has a molecular weight of 319.32 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide is sourced from PubChem (CID 110016240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).