N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine

C12H14N4O3 — CID 71641407

IUPACN-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
SMILESCN(c1nc2cc([N+](=O)[O-])ccc2o1)C1CCNC1
InChIInChI=1S/C12H14N4O3/c1-15(9-4-5-13-7-9)12-14-10-6-8(16(17)18)2-3-11(10)19-12/h2-3,6,9,13H,4-5,7H2,1H3
InChIKeyAMFZKRDTOMQLOC-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.53
Rot. Bonds3

About N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine

N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine (PubChem CID 71641407) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
PubChem CID71641407
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
SMILESCN(c1nc2cc([N+](=O)[O-])ccc2o1)C1CCNC1
InChIInChI=1S/C12H14N4O3/c1-15(9-4-5-13-7-9)12-14-10-6-8(16(17)18)2-3-11(10)19-12/h2-3,6,9,13H,4-5,7H2,1H3
InChIKeyAMFZKRDTOMQLOC-UHFFFAOYSA-N
XLogP1.53
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.53
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

N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71640902
N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine
CID 79882150
4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine
CID 79881781
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
N-methyl-6-nitro-N-pyrrolidin-3-ylquinolin-2-amine
CID 63301397
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
CID 71641409
N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71641222
5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole
CID 71636136
N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
CID 63301746
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride
CID 71635922
5-nitro-2-[(3S)-pyrrolidin-3-yl]oxy-1,3-benzoxazole;hydrochloride
CID 71635918

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine?
The IUPAC name of N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine (CID 71641407) is N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine is CN(c1nc2cc([N+](=O)[O-])ccc2o1)C1CCNC1.
What is the InChIKey of N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine?
The InChIKey is AMFZKRDTOMQLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15(9-4-5-13-7-9)12-14-10-6-8(16(17)18)2-3-11(10)19-12/h2-3,6,9,13H,4-5,7H2,1H3.
What are the key properties of N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine?
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine has a molecular weight of 262.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 71641407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).