tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate

C16H16FN3O4 — CID 144826965

IUPACtert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C16H16FN3O4/c1-16(2,3)24-15(21)10-6-7-12(11(17)9-10)19-14-13(20(22)23)5-4-8-18-14/h4-9H,1-3H3,(H,18,19)
InChIKeyLATGKSULXWOJRF-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate

tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate (PubChem CID 144826965) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate
PubChem CID144826965
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Nametert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C16H16FN3O4/c1-16(2,3)24-15(21)10-6-7-12(11(17)9-10)19-14-13(20(22)23)5-4-8-18-14/h4-9H,1-3H3,(H,18,19)
InChIKeyLATGKSULXWOJRF-UHFFFAOYSA-N
XLogP3.83
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Ethyl 4-[(3-nitropyridin-2-yl)amino]benzoate
CID 3097921
Ethyl 4-({[(3-methyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 331787
3-(5-Nitro-pyridin-2-ylamino)-benzoic acid
CID 2858481
Ethyl 4-[(pyridin-2-ylcarbamothioyl)amino]benzoate
CID 769409
Ethyl 4-(pyridin-2-ylcarbamoylamino)benzoate
CID 6468586
Methyl 4-{[(2-pyridinylamino)carbonothioyl]amino}benzoate
CID 726295
Ethyl 4-({[4-(2-pyridinyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 1296067
4-(5-Nitro-pyridin-2-ylamino)-benzoic acid ethyl ester
CID 2842439
4-({3,5-Bisnitro-2-pyridinyl}amino)benzoic acid
CID 3095676
4-[(4-Anilino-5-nitropyrimidin-2-yl)amino]benzoic acid
CID 44448397
Benzoic acid, 4-[4-(4-nitrophenyl)-1H-imidazol-1-yl]-, ethyl ester
CID 355941
Ethyl 4-{[(4-(2-pyridyl)piperazinyl)thioxomethyl]amino}benzoate
CID 1316575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate?
The IUPAC name of tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate (CID 144826965) is tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate?
The canonical SMILES for tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate?
The InChIKey is LATGKSULXWOJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-16(2,3)24-15(21)10-6-7-12(11(17)9-10)19-14-13(20(22)23)5-4-8-18-14/h4-9H,1-3H3,(H,18,19).
What are the key properties of tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate?
tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate has a molecular weight of 333.32 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate is sourced from PubChem (CID 144826965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).