N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide

C11H13FN4O4 — CID 62168697

IUPACN-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
SMILESCNc1cc(C(=O)NCCC(N)=O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H13FN4O4/c1-14-8-4-6(9(16(19)20)5-7(8)12)11(18)15-3-2-10(13)17/h4-5,14H,2-3H2,1H3,(H2,13,17)(H,15,18)
InChIKeyKZJZFWQNJFFQCI-UHFFFAOYSA-N
MW284.25 g/mol
LogP0.38
Rot. Bonds6

About N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide

N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide (PubChem CID 62168697) has the molecular formula C11H13FN4O4 and a molecular weight of 284.25 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
PubChem CID62168697
Molecular FormulaC11H13FN4O4
Molecular Weight284.25 g/mol
Exact Mass284.09
IUPAC NameN-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
SMILESCNc1cc(C(=O)NCCC(N)=O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H13FN4O4/c1-14-8-4-6(9(16(19)20)5-7(8)12)11(18)15-3-2-10(13)17/h4-5,14H,2-3H2,1H3,(H2,13,17)(H,15,18)
InChIKeyKZJZFWQNJFFQCI-UHFFFAOYSA-N
XLogP0.38
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62236532
4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 62170865
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide
CID 62172559
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
CID 63962094
N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide
CID 55102981
4-fluoro-5-hydrazinyl-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 62242120
4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide
CID 62172631
4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide
CID 132819477
5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide (CID 62168697) is N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide is CNc1cc(C(=O)NCCC(N)=O)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide?
The InChIKey is KZJZFWQNJFFQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O4/c1-14-8-4-6(9(16(19)20)5-7(8)12)11(18)15-3-2-10(13)17/h4-5,14H,2-3H2,1H3,(H2,13,17)(H,15,18).
What are the key properties of N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide?
N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide has a molecular weight of 284.25 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 62168697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).