N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide

C14H13N3O4 — CID 51117633

IUPACN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2oc(C3CC3)nc2c1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c18-13(9-6-11(9)17(19)20)15-8-3-4-12-10(5-8)16-14(21-12)7-1-2-7/h3-5,7,9,11H,1-2,6H2,(H,15,18)
InChIKeyPDRMXHVZIMSDIM-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.31
Rot. Bonds4

About N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide

N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide (PubChem CID 51117633) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide
PubChem CID51117633
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC NameN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2oc(C3CC3)nc2c1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c18-13(9-6-11(9)17(19)20)15-8-3-4-12-10(5-8)16-14(21-12)7-1-2-7/h3-5,7,9,11H,1-2,6H2,(H,15,18)
InChIKeyPDRMXHVZIMSDIM-UHFFFAOYSA-N
XLogP2.31
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
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-(2-cyclopropyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide;hydrochloride
CID 119290775
2-(2-chlorophenyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide
CID 55619996
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 119726041
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 167804334
1-cyclooctyl-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)urea
CID 71895854
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-(cyclopropylmethylamino)acetamide
CID 60865852
4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
CID 122075730
(4R)-3-acetyl-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1,3-thiazolidine-4-carboxamide
CID 94783798
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)imidazole-1-carboxamide
CID 81251766
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(1-methylpyrazol-4-yl)urea
CID 71940384
(3R)-1-acetyl-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
CID 94146559
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166410997

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide (CID 51117633) is N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide is O=C(Nc1ccc2oc(C3CC3)nc2c1)C1CC1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide?
The InChIKey is PDRMXHVZIMSDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-13(9-6-11(9)17(19)20)15-8-3-4-12-10(5-8)16-14(21-12)7-1-2-7/h3-5,7,9,11H,1-2,6H2,(H,15,18).
What are the key properties of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide?
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide has a molecular weight of 287.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 51117633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).