N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide

C11H14FN5O4 — CID 62236532

IUPACN-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
SMILESNNc1cc(C(=O)NCCCC(N)=O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H14FN5O4/c12-7-5-9(17(20)21)6(4-8(7)16-14)11(19)15-3-1-2-10(13)18/h4-5,16H,1-3,14H2,(H2,13,18)(H,15,19)
InChIKeyKXCBRTMIDVPNJU-UHFFFAOYSA-N
MW299.26 g/mol
LogP0.01
Rot. Bonds7

About N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide

N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide (PubChem CID 62236532) has the molecular formula C11H14FN5O4 and a molecular weight of 299.26 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
PubChem CID62236532
Molecular FormulaC11H14FN5O4
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC NameN-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
SMILESNNc1cc(C(=O)NCCCC(N)=O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H14FN5O4/c12-7-5-9(17(20)21)6(4-8(7)16-14)11(19)15-3-1-2-10(13)18/h4-5,16H,1-3,14H2,(H2,13,18)(H,15,19)
InChIKeyKXCBRTMIDVPNJU-UHFFFAOYSA-N
XLogP0.01
TPSA153.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62168697
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259
4-fluoro-5-hydrazinyl-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 62242120
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62241216
N-(cyclopentylmethyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62243387
4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide
CID 132819477
4-fluoro-5-hydrazinyl-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 106331390
N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide
CID 62172559
4-fluoro-N-(furan-2-ylmethyl)-5-hydrazinyl-2-nitrobenzamide
CID 62236849
N-butan-2-yl-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62236101
4-fluoro-5-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzamide
CID 64523214
N-(4-amino-4-oxobutyl)-3-hydrazinyl-2-nitrobenzamide
CID 115549371

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide (CID 62236532) is N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide is NNc1cc(C(=O)NCCCC(N)=O)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide?
The InChIKey is KXCBRTMIDVPNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O4/c12-7-5-9(17(20)21)6(4-8(7)16-14)11(19)15-3-1-2-10(13)18/h4-5,16H,1-3,14H2,(H2,13,18)(H,15,19).
What are the key properties of N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide?
N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide has a molecular weight of 299.26 g/mol, XLogP of 0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide is sourced from PubChem (CID 62236532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).