N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine

C14H15N3O4 — CID 104785130

IUPACN-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
SMILESCOc1cc([N+](=O)[O-])ccc1-c1cnc(CNC2CC2)o1
InChIInChI=1S/C14H15N3O4/c1-20-12-6-10(17(18)19)4-5-11(12)13-7-16-14(21-13)8-15-9-2-3-9/h4-7,9,15H,2-3,8H2,1H3
InChIKeyNZNIPMPYZHGNEG-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.51
Rot. Bonds6

About N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine

N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine (PubChem CID 104785130) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
PubChem CID104785130
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC NameN-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
SMILESCOc1cc([N+](=O)[O-])ccc1-c1cnc(CNC2CC2)o1
InChIInChI=1S/C14H15N3O4/c1-20-12-6-10(17(18)19)4-5-11(12)13-7-16-14(21-13)8-15-9-2-3-9/h4-7,9,15H,2-3,8H2,1H3
InChIKeyNZNIPMPYZHGNEG-UHFFFAOYSA-N
XLogP2.51
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.51
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-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 104785126
N-[[5-(2-bromo-5-methoxyphenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
CID 65184310
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[2-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]ethyl]cyclopropanamine
CID 65182442
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 104784672
N-[[5-(2,3,4-trifluorophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
CID 79755784
N-[[5-(1,5-dimethylpyrazol-4-yl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
CID 65184308
N-[[5-(2-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
CID 65183911
2-bromo-5-(2-methoxy-4-nitrophenyl)furan
CID 134092642
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline
CID 71979897
2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65183289
N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
CID 43615162

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine (CID 104785130) is N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine is COc1cc([N+](=O)[O-])ccc1-c1cnc(CNC2CC2)o1.
What is the InChIKey of N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine?
The InChIKey is NZNIPMPYZHGNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-20-12-6-10(17(18)19)4-5-11(12)13-7-16-14(21-13)8-15-9-2-3-9/h4-7,9,15H,2-3,8H2,1H3.
What are the key properties of N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine?
N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine has a molecular weight of 289.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 104785130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).