tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate

C17H17N3O5 — CID 172749572

IUPACtert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cccnc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5/c1-17(2,3)25-16(22)13-8-5-9-18-14(13)19-15(21)11-6-4-7-12(10-11)20(23)24/h4-10H,1-3H3,(H,18,19,21)
InChIKeyKELUGUWXYSTDJY-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.20
Rot. Bonds4

About tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate

tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate (PubChem CID 172749572) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate
PubChem CID172749572
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Nametert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cccnc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5/c1-17(2,3)25-16(22)13-8-5-9-18-14(13)19-15(21)11-6-4-7-12(10-11)20(23)24/h4-10H,1-3H3,(H,18,19,21)
InChIKeyKELUGUWXYSTDJY-UHFFFAOYSA-N
XLogP3.20
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.20
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

tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate
CID 172846856
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
CID 143408545
N-(3,5-dibromo-2-pyridinyl)-3-nitrobenzamide
CID 1099233
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55498610
2-[(3-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4945339
5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 121438506
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
2-(3-nitroanilino)pyridine-3-carboxamide
CID 901913
tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate
CID 47089411
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate (CID 172749572) is tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1cccnc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate?
The InChIKey is KELUGUWXYSTDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-17(2,3)25-16(22)13-8-5-9-18-14(13)19-15(21)11-6-4-7-12(10-11)20(23)24/h4-10H,1-3H3,(H,18,19,21).
What are the key properties of tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate?
tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 172749572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).