5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline

C13H14ClN3O3 — CID 106388804

IUPAC5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
SMILESCc1cnc(C(C)Nc2cc(Cl)c([N+](=O)[O-])cc2C)o1
InChIInChI=1S/C13H14ClN3O3/c1-7-4-12(17(18)19)10(14)5-11(7)16-9(3)13-15-6-8(2)20-13/h4-6,9,16H,1-3H3
InChIKeySGRPVICVRBMRPQ-UHFFFAOYSA-N
MW295.73 g/mol
LogP4.03
Rot. Bonds4

About 5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline

5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline (PubChem CID 106388804) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
PubChem CID106388804
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
SMILESCc1cnc(C(C)Nc2cc(Cl)c([N+](=O)[O-])cc2C)o1
InChIInChI=1S/C13H14ClN3O3/c1-7-4-12(17(18)19)10(14)5-11(7)16-9(3)13-15-6-8(2)20-13/h4-6,9,16H,1-3H3
InChIKeySGRPVICVRBMRPQ-UHFFFAOYSA-N
XLogP4.03
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 54.03
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

5-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitropyridin-2-amine
CID 106388838
4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline
CID 103946648
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline
CID 104667827
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitropyridin-3-amine
CID 103946656
6-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114182515
2-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyridine-3-carboxamide
CID 106388118
2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388836
5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555809
3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
CID 114182553
5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
CID 115555788
3-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyridine-2,5-diamine
CID 114182292

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline?
The IUPAC name of 5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline (CID 106388804) is 5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline is Cc1cnc(C(C)Nc2cc(Cl)c([N+](=O)[O-])cc2C)o1.
What is the InChIKey of 5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline?
The InChIKey is SGRPVICVRBMRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-7-4-12(17(18)19)10(14)5-11(7)16-9(3)13-15-6-8(2)20-13/h4-6,9,16H,1-3H3.
What are the key properties of 5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline?
5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline has a molecular weight of 295.73 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 106388804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).